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ASINEX-ZINC03389674

 MMsINC code: MMs00288666
Type: Neutral
Formula: C15H13NO3S
SMILES:   s1c2c(CCC2)c(C(O)=O)c1NC(=O)c1ccccc1
InChI:   InChI=1/C15H13NO3S/c17-13(9-5-2-1-3-6-9)16-14-12(15(18)19)10-7-4-8-11(10)20-14/h1-3,5-6H,4,7-8H2,(H,16,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=86.6635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.339 g/mol  logS: -3.86287  SlogP: 3.18724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174207  Sterimol/B1: 2.83754  Sterimol/B2: 2.89906  Sterimol/B3: 4.15387
  Sterimol/B4: 5.12766  Sterimol/L: 16.0061 
 
 Surface and Volume Properties
  Accessible surface: 507.821  Positive charged surface: 286.632  Negative charged surface: 221.189  Volume: 256.875
  Hydrophobic surface: 388.234  Hydrophilic surface: 119.587
 
 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


MMs00288667
ASINEX-ZINC03389674