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COMGENEX-ZINC00324894

 MMsINC code: MMs01123026
Type: Neutral
Formula: C18H17N3O2S
SMILES:   s1cccc1-c1nn(c(c1)C(=O)NC1CC1)-c1ccc(OC)cc1
InChI:   InChI=1/C18H17N3O2S/c1-23-14-8-6-13(7-9-14)21-16(18(22)19-12-4-5-12)11-15(20-21)17-3-2-10-24-17/h2-3,6-12H,4-5H2,1H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.419 g/mol  logS: -4.45833  SlogP: 3.5016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455029  Sterimol/B1: 2.76182  Sterimol/B2: 3.65878  Sterimol/B3: 6.00925
  Sterimol/B4: 8.7028  Sterimol/L: 16.5948 
 
 Surface and Volume Properties
  Accessible surface: 609.74  Positive charged surface: 354.335  Negative charged surface: 255.406  Volume: 319.375
  Hydrophobic surface: 504.128  Hydrophilic surface: 105.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.