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IFLAB-ZINC04337981

 MMsINC code: MMs02043235
Type: Neutral
Formula: C9H10N6O2S2
SMILES:   s1ccnc1NC(=O)CSC1=NN=C(C)C(=O)N1N
InChI:   InChI=1/C9H10N6O2S2/c1-5-7(17)15(10)9(14-13-5)19-4-6(16)12-8-11-2-3-18-8/h2-3H,4,10H2,1H3,(H,11,12,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.351 g/mol  logS: -3.435  SlogP: 0.2626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00644637  Sterimol/B1: 2.36808  Sterimol/B2: 2.41814  Sterimol/B3: 2.50512
  Sterimol/B4: 6.12312  Sterimol/L: 16.9138 
 
 Surface and Volume Properties
  Accessible surface: 495.971  Positive charged surface: 285.518  Negative charged surface: 210.453  Volume: 240.625
  Hydrophobic surface: 248.071  Hydrophilic surface: 247.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.