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ENAMINE-ZINC02642000

 MMsINC code: MMs01269560
Type: Neutral
Formula: C18H20ClNO4S
SMILES:   Clc1ccccc1C(NS(=O)(=O)c1c(cc(cc1C)C)C)CC(O)=O
InChI:   InChI=1/C18H20ClNO4S/c1-11-8-12(2)18(13(3)9-11)25(23,24)20-16(10-17(21)22)14-6-4-5-7-15(14)19/h4-9,16,20H,10H2,1-3H3,(H,21,22)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=54.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.88 g/mol  logS: -4.39767  SlogP: 3.85506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203779  Sterimol/B1: 3.10604  Sterimol/B2: 4.33248  Sterimol/B3: 5.17625
  Sterimol/B4: 5.77296  Sterimol/L: 15.3083 
 
 Surface and Volume Properties
  Accessible surface: 561.715  Positive charged surface: 307.289  Negative charged surface: 254.426  Volume: 335.5
  Hydrophobic surface: 442.44  Hydrophilic surface: 119.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01269561
ENAMINE-ZINC02642000