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COMGENEX-ZINC06687646

 MMsINC code: MMs01181996
Type: Neutral
Formula: C10H10N4OS2
SMILES:   s1ccnc1CN(C(=O)c1nnsc1)C1CC1
InChI:   InChI=1/C10H10N4OS2/c15-10(8-6-17-13-12-8)14(7-1-2-7)5-9-11-3-4-16-9/h3-4,6-7H,1-2,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.349 g/mol  logS: -1.29394  SlogP: 2.0658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181873  Sterimol/B1: 2.68879  Sterimol/B2: 3.71658  Sterimol/B3: 4.26222
  Sterimol/B4: 7.00073  Sterimol/L: 11.273 
 
 Surface and Volume Properties
  Accessible surface: 428.031  Positive charged surface: 272.227  Negative charged surface: 155.804  Volume: 224.625
  Hydrophobic surface: 339.32  Hydrophilic surface: 88.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.