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CHEMBRIDGE-ZINC03370409

 MMsINC code: MMs00753012
Type: Neutral
Formula: C12H10N4O2S2
SMILES:   s1c(nnc1SCCN1C(=O)c2c(cccc2)C1=O)N
InChI:   InChI=1/C12H10N4O2S2/c13-11-14-15-12(20-11)19-6-5-16-9(17)7-3-1-2-4-8(7)10(16)18/h1-4H,5-6H2,(H2,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.37 g/mol  logS: -5.0113  SlogP: 1.5086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695497  Sterimol/B1: 2.51327  Sterimol/B2: 3.30737  Sterimol/B3: 4.68812
  Sterimol/B4: 5.2909  Sterimol/L: 16.8038 
 
 Surface and Volume Properties
  Accessible surface: 515.68  Positive charged surface: 253.71  Negative charged surface: 261.97  Volume: 254.875
  Hydrophobic surface: 273.645  Hydrophilic surface: 242.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.