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ENAMINE-ZINC06841214

 MMsINC code: MMs01702794
Type: Neutral
Formula: C18H17N5OS2
SMILES:   S1CC(N(c2c1cccc2)C(=O)CSc1nc([nH]n1)N)c1ccccc1
InChI:   InChI=1/C18H17N5OS2/c19-17-20-18(22-21-17)26-11-16(24)23-13-8-4-5-9-15(13)25-10-14(23)12-6-2-1-3-7-12/h1-9,14H,10-11H2,(H3,19,20,21,22)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.5 g/mol  logS: -6.75772  SlogP: 3.4547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763676  Sterimol/B1: 2.54106  Sterimol/B2: 3.38316  Sterimol/B3: 3.58873
  Sterimol/B4: 10.4587  Sterimol/L: 15.059 
 
 Surface and Volume Properties
  Accessible surface: 600.038  Positive charged surface: 355.296  Negative charged surface: 244.742  Volume: 334.75
  Hydrophobic surface: 356.444  Hydrophilic surface: 243.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.