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IBS-ZINC05349032

 MMsINC code: MMs01943360
Type: Neutral
Formula: C14H15ClN2O3S
SMILES:   Clc1cc2cc([nH]c2cc1)C(=O)N(C)C1CCS(=O)(=O)C1
InChI:   InChI=1/C14H15ClN2O3S/c1-17(11-4-5-21(19,20)8-11)14(18)13-7-9-6-10(15)2-3-12(9)16-13/h2-3,6-7,11,16H,4-5,8H2,1H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.804 g/mol  logS: -3.06391  SlogP: 2.0804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498274  Sterimol/B1: 2.86374  Sterimol/B2: 2.97113  Sterimol/B3: 4.10424
  Sterimol/B4: 5.33787  Sterimol/L: 17.0699 
 
 Surface and Volume Properties
  Accessible surface: 515.185  Positive charged surface: 239.495  Negative charged surface: 270.568  Volume: 274
  Hydrophobic surface: 397.029  Hydrophilic surface: 118.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.