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CHEMDIV-ZINC00384646

 MMsINC code: MMs00849859
Type: Neutral
Formula: C14H15ClN2O3S
SMILES:   Clc1cc(S(=O)(=O)NCc2cccnc2)c(OCC)cc1
InChI:   InChI=1/C14H15ClN2O3S/c1-2-20-13-6-5-12(15)8-14(13)21(18,19)17-10-11-4-3-7-16-9-11/h3-9,17H,2,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.804 g/mol  logS: -2.8445  SlogP: 2.8786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161689  Sterimol/B1: 2.48776  Sterimol/B2: 4.06392  Sterimol/B3: 4.52269
  Sterimol/B4: 8.07233  Sterimol/L: 15.0669 
 
 Surface and Volume Properties
  Accessible surface: 528.084  Positive charged surface: 279.712  Negative charged surface: 248.372  Volume: 281.5
  Hydrophobic surface: 409.402  Hydrophilic surface: 118.682
 
 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.