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ENAMINE-ZINC03550273

 MMsINC code: MMs01503144
Type: Neutral
Formula: C20H22ClNO4S
SMILES:   Clc1ccc(OC(=O)c2ccc(S(=O)(=O)N3CC(CC(C3)C)C)cc2)cc1
InChI:   InChI=1/C20H22ClNO4S/c1-14-11-15(2)13-22(12-14)27(24,25)19-9-3-16(4-10-19)20(23)26-18-7-5-17(21)6-8-18/h3-10,14-15H,11-13H2,1-2H3/t14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=76.9165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.918 g/mol  logS: -5.30448  SlogP: 4.2258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102322  Sterimol/B1: 2.40976  Sterimol/B2: 2.73484  Sterimol/B3: 6.06835
  Sterimol/B4: 6.57842  Sterimol/L: 18.2652 
 
 Surface and Volume Properties
  Accessible surface: 636.079  Positive charged surface: 347.875  Negative charged surface: 288.204  Volume: 364.5
  Hydrophobic surface: 517.497  Hydrophilic surface: 118.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.