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PUBCHEM-ZINC03606933

MMsINC code: MMs03020387

Type: Neutral
Formula: C14H11Cl2NO2S
SMILES:   Clc1cccc(Cl)c1C1N(S(=O)(=O)c2c1cccc2)C
InChI:   InChI=1/C14H11Cl2NO2S/c1-17-14(13-10(15)6-4-7-11(13)16)9-5-2-3-8-12(9)20(17,18)19/h2-8,14H,1H3/t14-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.8343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.219 g/mol  logS: -4.65732  SlogP: 3.8124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249939  Sterimol/B1: 2.47464  Sterimol/B2: 4.33611  Sterimol/B3: 4.73991
  Sterimol/B4: 7.59163  Sterimol/L: 11.7663 
 
 Surface and Volume Properties
  Accessible surface: 466.365  Positive charged surface: 212.267  Negative charged surface: 254.098  Volume: 263.625
  Hydrophobic surface: 407.126  Hydrophilic surface: 59.239
 
 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.