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PUBCHEM-ZINC03632462

 MMsINC code: MMs03028193
Type: Neutral
Formula: C20H18N6O2S3
SMILES:   s1cccc1C(=O)NCc1nnc(SCC(=O)Nc2sccn2)n1-c1cc(ccc1)C
InChI:   InChI=1/C20H18N6O2S3/c1-13-4-2-5-14(10-13)26-16(11-22-18(28)15-6-3-8-29-15)24-25-20(26)31-12-17(27)23-19-21-7-9-30-19/h2-10H,11-12H2,1H3,(H,22,28)(H,21,23,27)

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Potential Energy
Epot(MMFF94)=83.1738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.602 g/mol  logS: -6.81863  SlogP: 4.02092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984696  Sterimol/B1: 2.72186  Sterimol/B2: 3.29215  Sterimol/B3: 6.43621
  Sterimol/B4: 7.85981  Sterimol/L: 21.6781 
 
 Surface and Volume Properties
  Accessible surface: 751.697  Positive charged surface: 390.24  Negative charged surface: 361.457  Volume: 408.125
  Hydrophobic surface: 559.859  Hydrophilic surface: 191.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.