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ASINEX-ZINC00886823

 MMsINC code: MMs00208275
Type: Neutral
Formula: C19H21ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C)c2C)cc1
InChI:   InChI=1/C19H21ClN2O3S/c1-13-5-3-6-17(14(13)2)21-19(23)18-7-4-12-22(18)26(24,25)16-10-8-15(20)9-11-16/h3,5-6,8-11,18H,4,7,12H2,1-2H3,(H,21,23)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.907 g/mol  logS: -5.21593  SlogP: 3.74864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114074  Sterimol/B1: 4.02811  Sterimol/B2: 4.05392  Sterimol/B3: 4.44419
  Sterimol/B4: 6.56434  Sterimol/L: 17.3615 
 
 Surface and Volume Properties
  Accessible surface: 621.237  Positive charged surface: 330.47  Negative charged surface: 290.767  Volume: 350.875
  Hydrophobic surface: 561.438  Hydrophilic surface: 59.799
 
 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.