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NIH-ZINC04099815

 MMsINC code: MMs02531096
Type: Neutral
Formula: C21H30ClN3O5S
SMILES:   Clc1ccc(S(=O)(=O)NCC2CCC(CC2)C(=O)N2CCN(CC2)C(OCC)=O)cc1
InChI:   InChI=1/C21H30ClN3O5S/c1-2-30-21(27)25-13-11-24(12-14-25)20(26)17-5-3-16(4-6-17)15-23-31(28,29)19-9-7-18(22)8-10-19/h7-10,16-17,23H,2-6,11-15H2,1H3/t16-,17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.006 g/mol  logS: -3.43191  SlogP: 2.7254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447986  Sterimol/B1: 1.969  Sterimol/B2: 4.0492  Sterimol/B3: 4.66977
  Sterimol/B4: 8.44541  Sterimol/L: 22.7999 
 
 Surface and Volume Properties
  Accessible surface: 763.342  Positive charged surface: 484.418  Negative charged surface: 278.925  Volume: 423.25
  Hydrophobic surface: 604.901  Hydrophilic surface: 158.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.