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ENAMINE-ZINC04863699

 MMsINC code: MMs01558383
Type: Neutral
Formula: C20H24ClN3O3S
SMILES:   Clc1cc(NS(=O)(=O)c2cc(NC(=O)NC3CCCCC3)ccc2C)ccc1
InChI:   InChI=1/C20H24ClN3O3S/c1-14-10-11-17(23-20(25)22-16-7-3-2-4-8-16)13-19(14)28(26,27)24-18-9-5-6-15(21)12-18/h5-6,9-13,16,24H,2-4,7-8H2,1H3,(H2,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.949 g/mol  logS: -5.45593  SlogP: 4.90342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887784  Sterimol/B1: 2.48671  Sterimol/B2: 2.81416  Sterimol/B3: 5.54376
  Sterimol/B4: 8.86742  Sterimol/L: 16.3525 
 
 Surface and Volume Properties
  Accessible surface: 674.369  Positive charged surface: 393.986  Negative charged surface: 280.383  Volume: 378
  Hydrophobic surface: 545.368  Hydrophilic surface: 129.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.