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OTAVA-ZINC02832514

 MMsINC code: MMs02580102
Type: Neutral
Formula: C15H16ClNO3S
SMILES:   Clc1ccc(cc1)-c1ccc(S(=O)(=O)NCCOC)cc1
InChI:   InChI=1/C15H16ClNO3S/c1-20-11-10-17-21(18,19)15-8-4-13(5-9-15)12-2-6-14(16)7-3-12/h2-9,17H,10-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.816 g/mol  logS: -4.52617  SlogP: 2.9317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107531  Sterimol/B1: 2.1234  Sterimol/B2: 3.17144  Sterimol/B3: 4.3354
  Sterimol/B4: 7.10076  Sterimol/L: 17.5928 
 
 Surface and Volume Properties
  Accessible surface: 562.156  Positive charged surface: 293.154  Negative charged surface: 258.295  Volume: 288.75
  Hydrophobic surface: 474.439  Hydrophilic surface: 87.717
 
 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.