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CHEMBRIDGE-ZINC04865570

 MMsINC code: MMs00804783
Type: Neutral
Formula: C21H19NO3S
SMILES:   s1c(C)c(C)c(C(O)=O)c1NC(=O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H19NO3S/c1-13-14(2)26-20(17(13)21(24)25)22-19(23)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,18H,1-2H3,(H,22,23)(H,24,25)

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Potential Energy
Epot(MMFF94)=110.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.453 g/mol  logS: -5.46707  SlogP: 4.83374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120351  Sterimol/B1: 3.81346  Sterimol/B2: 4.81527  Sterimol/B3: 5.28182
  Sterimol/B4: 5.80874  Sterimol/L: 14.7587 
 
 Surface and Volume Properties
  Accessible surface: 627.262  Positive charged surface: 332.557  Negative charged surface: 294.704  Volume: 346.25
  Hydrophobic surface: 523.151  Hydrophilic surface: 104.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00804784
CHEMBRIDGE-ZINC04865570