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IFLAB-ZINC05268044

 MMsINC code: MMs02088822
Type: Neutral
Formula: C20H19NO3S
SMILES:   s1c2c(cccc2)c(NC(=O)Cc2ccc(cc2C)C)c1C(OC)=O
InChI:   InChI=1/C20H19NO3S/c1-12-8-9-14(13(2)10-12)11-17(22)21-18-15-6-4-5-7-16(15)25-19(18)20(23)24-3/h4-10H,11H2,1-3H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.442 g/mol  logS: -6.39926  SlogP: 4.48591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093183  Sterimol/B1: 2.38954  Sterimol/B2: 4.90944  Sterimol/B3: 5.71523
  Sterimol/B4: 7.43807  Sterimol/L: 16.2682 
 
 Surface and Volume Properties
  Accessible surface: 601.836  Positive charged surface: 363.993  Negative charged surface: 233.756  Volume: 334.5
  Hydrophobic surface: 539.712  Hydrophilic surface: 62.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.