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ENAMINE-ZINC03515010

 MMsINC code: MMs01485559
Type: Neutral
Formula: C22H21ClN2O3S2
SMILES:   Clc1ccc(SCC(=O)N2CCN(S(=O)(=O)c3cc4c(cc3)cccc4)CC2)cc1
InChI:   InChI=1/C22H21ClN2O3S2/c23-19-6-8-20(9-7-19)29-16-22(26)24-11-13-25(14-12-24)30(27,28)21-10-5-17-3-1-2-4-18(17)15-21/h1-10,15H,11-14,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.006 g/mol  logS: -6.94177  SlogP: 4.1184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575383  Sterimol/B1: 2.60989  Sterimol/B2: 3.12004  Sterimol/B3: 5.59847
  Sterimol/B4: 8.08664  Sterimol/L: 19.7253 
 
 Surface and Volume Properties
  Accessible surface: 710.017  Positive charged surface: 345.817  Negative charged surface: 353.129  Volume: 402.625
  Hydrophobic surface: 592.069  Hydrophilic surface: 117.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.