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CHEMDIV-ZINC04971419

 MMsINC code: MMs00976140
Type: Neutral
Formula: C20H22N2O3S
SMILES:   S(=O)(=O)(NC(C)c1ccccc1)c1cc2CCN(c2cc1)C(=O)C1CC1
InChI:   InChI=1/C20H22N2O3S/c1-14(15-5-3-2-4-6-15)21-26(24,25)18-9-10-19-17(13-18)11-12-22(19)20(23)16-7-8-16/h2-6,9-10,13-14,16,21H,7-8,11-12H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.473 g/mol  logS: -3.9068  SlogP: 3.12067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129755  Sterimol/B1: 3.12087  Sterimol/B2: 3.92994  Sterimol/B3: 5.46917
  Sterimol/B4: 7.41465  Sterimol/L: 16.0599 
 
 Surface and Volume Properties
  Accessible surface: 624.5  Positive charged surface: 363.639  Negative charged surface: 260.861  Volume: 349.125
  Hydrophobic surface: 472.452  Hydrophilic surface: 152.048
 
 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.