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ENAMINE-ZINC03358732

 MMsINC code: MMs01394529
Type: Neutral
Formula: C19H16N4O2S2
SMILES:   s1cccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)Nc1sccn1
InChI:   InChI=1/C19H16N4O2S2/c24-17(23-19-20-7-9-27-19)15(22-18(25)16-6-3-8-26-16)10-12-11-21-14-5-2-1-4-13(12)14/h1-9,11,15,21H,10H2,(H,22,25)(H,20,23,24)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=80.3493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.495 g/mol  logS: -4.92475  SlogP: 3.66567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637965  Sterimol/B1: 2.50315  Sterimol/B2: 3.35775  Sterimol/B3: 3.75039
  Sterimol/B4: 11.7748  Sterimol/L: 16.2689 
 
 Surface and Volume Properties
  Accessible surface: 630.528  Positive charged surface: 325.531  Negative charged surface: 300.816  Volume: 348.75
  Hydrophobic surface: 506.278  Hydrophilic surface: 124.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.