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ENAMINE-ZINC03302083

 MMsINC code: MMs01359158
Type: Neutral
Formula: C19H21ClN2O3S
SMILES:   Clc1ccc(cc1)CNC(=O)C1N(S(=O)(=O)c2ccccc2)CCCC1
InChI:   InChI=1/C19H21ClN2O3S/c20-16-11-9-15(10-12-16)14-21-19(23)18-8-4-5-13-22(18)26(24,25)17-6-2-1-3-7-17/h1-3,6-7,9-12,18H,4-5,8,13-14H2,(H,21,23)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.907 g/mol  logS: -4.72735  SlogP: 3.466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121628  Sterimol/B1: 2.097  Sterimol/B2: 2.89405  Sterimol/B3: 5.46399
  Sterimol/B4: 8.36259  Sterimol/L: 17.4993 
 
 Surface and Volume Properties
  Accessible surface: 620.275  Positive charged surface: 342.245  Negative charged surface: 278.029  Volume: 350
  Hydrophobic surface: 551.76  Hydrophilic surface: 68.515
 
 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.