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CHEMDIV-ZINC06887635

 MMsINC code: MMs01053996
Type: Neutral
Formula: C21H22N2O3S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(=O)C)c1cc2c3CCCCCc3[nH]c2cc1
InChI:   InChI=1/C21H22N2O3S/c1-14(24)15-6-5-7-16(12-15)23-27(25,26)17-10-11-21-19(13-17)18-8-3-2-4-9-20(18)22-21/h5-7,10-13,22-23H,2-4,8-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -5.25292  SlogP: 4.44014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200146  Sterimol/B1: 1.969  Sterimol/B2: 2.97723  Sterimol/B3: 5.76881
  Sterimol/B4: 10.0222  Sterimol/L: 12.8731 
 
 Surface and Volume Properties
  Accessible surface: 611.909  Positive charged surface: 374.601  Negative charged surface: 232.163  Volume: 354.625
  Hydrophobic surface: 465.807  Hydrophilic surface: 146.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.