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IBS-ZINC02453599

 MMsINC code: MMs01868935
Type: Neutral
Formula: C18H19N3OS
SMILES:   S(Cc1cc(OC)ccc1)c1nnc(n1CC)-c1ccccc1
InChI:   InChI=1/C18H19N3OS/c1-3-21-17(15-9-5-4-6-10-15)19-20-18(21)23-13-14-8-7-11-16(12-14)22-2/h4-12H,3,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -6.33168  SlogP: 4.7987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048023  Sterimol/B1: 2.41802  Sterimol/B2: 3.90327  Sterimol/B3: 4.0786
  Sterimol/B4: 6.80349  Sterimol/L: 19.1819 
 
 Surface and Volume Properties
  Accessible surface: 586.172  Positive charged surface: 367.86  Negative charged surface: 218.312  Volume: 318
  Hydrophobic surface: 490.299  Hydrophilic surface: 95.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.