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ANALYTICONDISCOVERY-ZINC04260529

 MMsINC code: MMs00034601
Type: Neutral
Formula: C25H33N3O3S
SMILES:   s1c2c(nc1-c1cccnc1)C(CC(=O)N(CC=C)C)C1(C(C2)C(CO)(C)C(O)CC1)
C
InChI:   InChI=1/C25H33N3O3S/c1-5-11-28(4)21(31)12-17-22-18(32-23(27-22)16-7-6-10-26-14-16)13-19-24(17,2)9-8-20(30)25(19,3)15-29/h5-7,10,14,17,19-20,29-30H,1,8-9,11-13,15H2,2-4H3/t17-,19+,20-,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.623 g/mol  logS: -3.61934  SlogP: 3.65507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703831  Sterimol/B1: 2.48393  Sterimol/B2: 4.79926  Sterimol/B3: 5.44785
  Sterimol/B4: 7.28521  Sterimol/L: 16.4652 
 
 Surface and Volume Properties
  Accessible surface: 670.13  Positive charged surface: 472.901  Negative charged surface: 197.229  Volume: 435.25
  Hydrophobic surface: 476.636  Hydrophilic surface: 193.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.