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PUBCHEM-ZINC03606956

 MMsINC code: MMs03020397
Type: Neutral
Formula: C14H12ClNO2S
SMILES:   Clc1ccc(cc1)C1N(S(=O)(=O)c2c1cccc2)C
InChI:   InChI=1/C14H12ClNO2S/c1-16-14(10-6-8-11(15)9-7-10)12-4-2-3-5-13(12)19(16,17)18/h2-9,14H,1H3/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.774 g/mol  logS: -3.92303  SlogP: 3.159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212551  Sterimol/B1: 2.45456  Sterimol/B2: 2.84135  Sterimol/B3: 4.73521
  Sterimol/B4: 7.73043  Sterimol/L: 12.8962 
 
 Surface and Volume Properties
  Accessible surface: 476.798  Positive charged surface: 223.919  Negative charged surface: 252.879  Volume: 251.375
  Hydrophobic surface: 410.675  Hydrophilic surface: 66.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.