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PUBCHEM-ZINC00570463

 MMsINC code: MMs02706487
Type: Neutral
Formula: C13H13N3OS2
SMILES:   s1ccnc1NC(=S)NC(=O)c1ccc(cc1C)C
InChI:   InChI=1/C13H13N3OS2/c1-8-3-4-10(9(2)7-8)11(17)15-12(18)16-13-14-5-6-19-13/h3-7H,1-2H3,(H2,14,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.399 g/mol  logS: -5.23757  SlogP: 2.88674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00651035  Sterimol/B1: 2.52379  Sterimol/B2: 2.64743  Sterimol/B3: 3.0606
  Sterimol/B4: 5.67524  Sterimol/L: 16.7964 
 
 Surface and Volume Properties
  Accessible surface: 501.889  Positive charged surface: 288.211  Negative charged surface: 213.678  Volume: 260.125
  Hydrophobic surface: 371.802  Hydrophilic surface: 130.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.