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ENAMINE-ZINC03369497

 MMsINC code: MMs01400859
Type: Neutral
Formula: C11H16ClNO2S
SMILES:   Clc1cc(S(=O)(=O)NCCC(C)C)ccc1
InChI:   InChI=1/C11H16ClNO2S/c1-9(2)6-7-13-16(14,15)11-5-3-4-10(12)8-11/h3-5,8-9,13H,6-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.55334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.773 g/mol  logS: -3.51657  SlogP: 2.6644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109492  Sterimol/B1: 3.34993  Sterimol/B2: 4.12867  Sterimol/B3: 4.7997
  Sterimol/B4: 5.16763  Sterimol/L: 12.9384 
 
 Surface and Volume Properties
  Accessible surface: 477.111  Positive charged surface: 241.919  Negative charged surface: 235.192  Volume: 237.625
  Hydrophobic surface: 353.777  Hydrophilic surface: 123.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.