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PUBCHEM-ZINC00979263

 MMsINC code: MMs02748131
Type: Neutral
Formula: C19H21ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2cc(cc(c2)C)C)cc1
InChI:   InChI=1/C19H21ClN2O3S/c1-13-10-14(2)12-16(11-13)21-19(23)18-4-3-9-22(18)26(24,25)17-7-5-15(20)6-8-17/h5-8,10-12,18H,3-4,9H2,1-2H3,(H,21,23)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.907 g/mol  logS: -5.52938  SlogP: 3.74864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116879  Sterimol/B1: 2.77878  Sterimol/B2: 3.76197  Sterimol/B3: 5.26453
  Sterimol/B4: 7.36367  Sterimol/L: 17.36 
 
 Surface and Volume Properties
  Accessible surface: 643.687  Positive charged surface: 350.389  Negative charged surface: 293.298  Volume: 352.125
  Hydrophobic surface: 572.255  Hydrophilic surface: 71.432
 
 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.