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CHEMDIV-ZINC03030928

 MMsINC code: MMs00905336
Type: Neutral
Formula: C15H13NO2S
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(cc1)C)C(O)=O
InChI:   InChI=1/C15H13NO2S/c1-10-2-4-11(5-3-10)9-16-12-6-7-19-14(12)8-13(16)15(17)18/h2-8H,9H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=44.1141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.34 g/mol  logS: -3.55548  SlogP: 4.02412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128838  Sterimol/B1: 2.85915  Sterimol/B2: 4.56818  Sterimol/B3: 4.68633
  Sterimol/B4: 6.09416  Sterimol/L: 13.145 
 
 Surface and Volume Properties
  Accessible surface: 477.88  Positive charged surface: 237.001  Negative charged surface: 240.88  Volume: 253.875
  Hydrophobic surface: 383.095  Hydrophilic surface: 94.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00905337
CHEMDIV-ZINC03030928