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PUBCHEM-ZINC03257780

 MMsINC code: MMs03009914
Type: Neutral
Formula: C20H20N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)Nc1c(cccc1C)C(C)C)cccc2
InChI:   InChI=1/C20H20N4OS2/c1-12(2)14-8-6-7-13(3)18(14)21-17(25)11-26-19-22-23-20-24(19)15-9-4-5-10-16(15)27-20/h4-10,12H,11H2,1-3H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.539 g/mol  logS: -7.87799  SlogP: 4.89452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100542  Sterimol/B1: 2.39963  Sterimol/B2: 3.11508  Sterimol/B3: 5.77314
  Sterimol/B4: 7.65659  Sterimol/L: 17.8217 
 
 Surface and Volume Properties
  Accessible surface: 653.272  Positive charged surface: 339.442  Negative charged surface: 313.829  Volume: 367.25
  Hydrophobic surface: 492.871  Hydrophilic surface: 160.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.