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ASINEX-ZINC02859337

 MMsINC code: MMs00279512
Type: Neutral
Formula: C15H11NO3S
SMILES:   s1cccc1C(=O)c1c2c(n(c1)CC(O)=O)cccc2
InChI:   InChI=1/C15H11NO3S/c17-14(18)9-16-8-11(10-4-1-2-5-12(10)16)15(19)13-6-3-7-20-13/h1-8H,9H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=71.2257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.323 g/mol  logS: -3.44411  SlogP: 3.2848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367686  Sterimol/B1: 2.51243  Sterimol/B2: 2.9142  Sterimol/B3: 3.31476
  Sterimol/B4: 8.71642  Sterimol/L: 13.7971 
 
 Surface and Volume Properties
  Accessible surface: 483.855  Positive charged surface: 227.997  Negative charged surface: 250.015  Volume: 253.75
  Hydrophobic surface: 352.737  Hydrophilic surface: 131.118
 
 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


MMs00279513
ASINEX-ZINC02859337