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ENAMINE-ZINC03536334

 MMsINC code: MMs01496272
Type: Neutral
Formula: C22H21ClN2O5S2
SMILES:   Clc1c2c(sc1C(OCC(=O)N1CCN(S(=O)(=O)c3ccc(cc3)C)CC1)=O)cccc2
InChI:   InChI=1/C22H21ClN2O5S2/c1-15-6-8-16(9-7-15)32(28,29)25-12-10-24(11-13-25)19(26)14-30-22(27)21-20(23)17-4-2-3-5-18(17)31-21/h2-9H,10-14H2,1H3

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Potential Energy
Epot(MMFF94)=93.4604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.004 g/mol  logS: -6.55149  SlogP: 3.55302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545076  Sterimol/B1: 2.36018  Sterimol/B2: 3.55806  Sterimol/B3: 5.46165
  Sterimol/B4: 8.08033  Sterimol/L: 22.8283 
 
 Surface and Volume Properties
  Accessible surface: 743.51  Positive charged surface: 385.965  Negative charged surface: 352.016  Volume: 420.75
  Hydrophobic surface: 623.717  Hydrophilic surface: 119.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.