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PUBCHEM-ZINC06320447

 MMsINC code: MMs03671691
Type: Neutral
Formula: C18H17N5O2S2
SMILES:   S(Cc1ccccc1)c1nnc(n1NC(=S)NC(=O)\C=C\c1occc1)C
InChI:   InChI=1/C18H17N5O2S2/c1-13-20-21-18(27-12-14-6-3-2-4-7-14)23(13)22-17(26)19-16(24)10-9-15-8-5-11-25-15/h2-11H,12H2,1H3,(H2,19,22,24,26)/b10-9+

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Potential Energy
Epot(MMFF94)=77.2331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.499 g/mol  logS: -6.85242  SlogP: 3.39622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442297  Sterimol/B1: 2.49245  Sterimol/B2: 3.33704  Sterimol/B3: 4.09941
  Sterimol/B4: 10.2205  Sterimol/L: 19.8575 
 
 Surface and Volume Properties
  Accessible surface: 679.293  Positive charged surface: 338.55  Negative charged surface: 340.743  Volume: 358.5
  Hydrophobic surface: 490.193  Hydrophilic surface: 189.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.