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IFLAB-ZINC00192168

 MMsINC code: MMs01977076
Type: Neutral
Formula: C12H10N2O2S
SMILES:   s1ccnc1NC(=O)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C12H10N2O2S/c1-8(15)9-2-4-10(5-3-9)11(16)14-12-13-6-7-17-12/h2-7H,1H3,(H,13,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.29 g/mol  logS: -3.13851  SlogP: 2.598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00393988  Sterimol/B1: 2.18527  Sterimol/B2: 2.37502  Sterimol/B3: 2.37509
  Sterimol/B4: 5.29065  Sterimol/L: 15.9439 
 
 Surface and Volume Properties
  Accessible surface: 449.171  Positive charged surface: 238.343  Negative charged surface: 210.828  Volume: 223
  Hydrophobic surface: 338.88  Hydrophilic surface: 110.291
 
 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.