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ENAMINE-ZINC06552286

 MMsINC code: MMs01672119
Type: Neutral
Formula: C18H17ClN2O4S
SMILES:   Clc1ccc(SC(C(=O)NNC(=O)C2Oc3c(OC2)cccc3)C)cc1
InChI:   InChI=1/C18H17ClN2O4S/c1-11(26-13-8-6-12(19)7-9-13)17(22)20-21-18(23)16-10-24-14-4-2-3-5-15(14)25-16/h2-9,11,16H,10H2,1H3,(H,20,22)(H,21,23)/t11-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=109.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.863 g/mol  logS: -5.96878  SlogP: 2.808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439625  Sterimol/B1: 1.99391  Sterimol/B2: 3.27447  Sterimol/B3: 3.58183
  Sterimol/B4: 10.3023  Sterimol/L: 17.4667 
 
 Surface and Volume Properties
  Accessible surface: 646.755  Positive charged surface: 326.367  Negative charged surface: 320.388  Volume: 341.125
  Hydrophobic surface: 495.706  Hydrophilic surface: 151.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.