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ENAMINE-ZINC03557242

 MMsINC code: MMs01507097
Type: Neutral
Formula: C21H23ClN2O5S2
SMILES:   Clc1ccc(SCCC(=O)N2CCN(S(=O)(=O)c3cc4OCCOc4cc3)CC2)cc1
InChI:   InChI=1/C21H23ClN2O5S2/c22-16-1-3-17(4-2-16)30-14-7-21(25)23-8-10-24(11-9-23)31(26,27)18-5-6-19-20(15-18)29-13-12-28-19/h1-6,15H,7-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.009 g/mol  logS: -5.19541  SlogP: 3.1265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631685  Sterimol/B1: 2.93379  Sterimol/B2: 3.99125  Sterimol/B3: 5.8189
  Sterimol/B4: 5.85554  Sterimol/L: 22.7986 
 
 Surface and Volume Properties
  Accessible surface: 734.34  Positive charged surface: 434.434  Negative charged surface: 299.906  Volume: 412.75
  Hydrophobic surface: 598.365  Hydrophilic surface: 135.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.