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ENAMINE-ZINC05559252

 MMsINC code: MMs01622414
Type: Neutral
Formula: C19H21ClN2O3S
SMILES:   Clc1ccc(cc1)C(NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1)C
InChI:   InChI=1/C19H21ClN2O3S/c1-14(15-7-9-17(20)10-8-15)21-19(23)16-5-4-6-18(13-16)26(24,25)22-11-2-3-12-22/h4-10,13-14H,2-3,11-12H2,1H3,(H,21,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.907 g/mol  logS: -4.82635  SlogP: 3.711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611217  Sterimol/B1: 2.20849  Sterimol/B2: 2.73857  Sterimol/B3: 5.54083
  Sterimol/B4: 7.24824  Sterimol/L: 18.9506 
 
 Surface and Volume Properties
  Accessible surface: 648.453  Positive charged surface: 346.112  Negative charged surface: 302.34  Volume: 354
  Hydrophobic surface: 536.237  Hydrophilic surface: 112.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.