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ENAMINE-ZINC03557233

 MMsINC code: MMs01507090
Type: Neutral
Formula: C21H23ClN2O6S
SMILES:   Clc1ccc(OC(C(=O)N2CCN(S(=O)(=O)c3cc4OCCOc4cc3)CC2)C)cc1
InChI:   InChI=1/C21H23ClN2O6S/c1-15(30-17-4-2-16(22)3-5-17)21(25)23-8-10-24(11-9-23)31(26,27)18-6-7-19-20(14-18)29-13-12-28-19/h2-7,14-15H,8-13H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.942 g/mol  logS: -4.66968  SlogP: 2.4116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633006  Sterimol/B1: 2.97041  Sterimol/B2: 3.8254  Sterimol/B3: 5.49541
  Sterimol/B4: 6.11724  Sterimol/L: 21.8685 
 
 Surface and Volume Properties
  Accessible surface: 699.335  Positive charged surface: 410.191  Negative charged surface: 289.144  Volume: 401.625
  Hydrophobic surface: 573.368  Hydrophilic surface: 125.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: no related molecules available.