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ANALYTICONDISCOVERY-ZINC03840626

 MMsINC code: MMs00027455
Type: Neutral
Formula: C25H33N3O2S
SMILES:   s1c2CC3(C(C(O)C(CC3)C(C(=O)N(CC=C)C)C)C(c2nc1-c1cccnc1)C)C
InChI:   InChI=1/C25H33N3O2S/c1-6-12-28(5)24(30)15(2)18-9-10-25(4)13-19-21(16(3)20(25)22(18)29)27-23(31-19)17-8-7-11-26-14-17/h6-8,11,14-16,18,20,22,29H,1,9-10,12-13H2,2-5H3/t15-,16-,18+,20+,22-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.624 g/mol  logS: -4.46254  SlogP: 4.53857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111882  Sterimol/B1: 2.27507  Sterimol/B2: 4.42149  Sterimol/B3: 5.05286
  Sterimol/B4: 6.58211  Sterimol/L: 21.077 
 
 Surface and Volume Properties
  Accessible surface: 692.16  Positive charged surface: 480.241  Negative charged surface: 211.919  Volume: 433.375
  Hydrophobic surface: 527.744  Hydrophilic surface: 164.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.