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ANALYTICONDISCOVERY-ZINC04260547

 MMsINC code: MMs00034614
Type: Neutral
Formula: C25H33N3O4S
SMILES:   s1c2c(nc1-c1cccnc1)C(CC(=O)N1CCOCC1)C1(C(C2)C(CO)(C)C(O)CC1)
C
InChI:   InChI=1/C25H33N3O4S/c1-24-6-5-20(30)25(2,15-29)19(24)13-18-22(27-23(33-18)16-4-3-7-26-14-16)17(24)12-21(31)28-8-10-32-11-9-28/h3-4,7,14,17,19-20,29-30H,5-6,8-13,15H2,1-2H3/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)=223.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.622 g/mol  logS: -3.41459  SlogP: 2.86947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872382  Sterimol/B1: 2.66289  Sterimol/B2: 4.79182  Sterimol/B3: 5.36773
  Sterimol/B4: 7.59797  Sterimol/L: 16.3167 
 
 Surface and Volume Properties
  Accessible surface: 672.524  Positive charged surface: 499.78  Negative charged surface: 172.744  Volume: 437.5
  Hydrophobic surface: 512.161  Hydrophilic surface: 160.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.