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CHEMDIV-ZINC00226759

 MMsINC code: MMs00844601
Type: Neutral
Formula: C12H11NOS
SMILES:   s1cc(NC(=O)C)cc1-c1ccccc1
InChI:   InChI=1/C12H11NOS/c1-9(14)13-11-7-12(15-8-11)10-5-3-2-4-6-10/h2-8H,1H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.292 g/mol  logS: -3.64326  SlogP: 3.3735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00924264  Sterimol/B1: 2.453  Sterimol/B2: 2.46409  Sterimol/B3: 3.07486
  Sterimol/B4: 6.05247  Sterimol/L: 13.7439 
 
 Surface and Volume Properties
  Accessible surface: 425.644  Positive charged surface: 212.262  Negative charged surface: 213.383  Volume: 210.125
  Hydrophobic surface: 372.625  Hydrophilic surface: 53.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.