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CHEMBRIDGE-ZINC02153575

 MMsINC code: MMs00703182
Type: Neutral
Formula: C13H14N2O2S2
SMILES:   s1ccnc1NC(=O)c1ccccc1SCCOC
InChI:   InChI=1/C13H14N2O2S2/c1-17-7-9-18-11-5-3-2-4-10(11)12(16)15-13-14-6-8-19-13/h2-6,8H,7,9H2,1H3,(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.399 g/mol  logS: -3.99028  SlogP: 3.1339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00973514  Sterimol/B1: 2.37404  Sterimol/B2: 2.38086  Sterimol/B3: 3.63971
  Sterimol/B4: 8.237  Sterimol/L: 16.9404 
 
 Surface and Volume Properties
  Accessible surface: 525.091  Positive charged surface: 341.665  Negative charged surface: 183.426  Volume: 265.375
  Hydrophobic surface: 431.201  Hydrophilic surface: 93.89
 
 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.