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CHEMDIV-ZINC06750369

 MMsINC code: MMs01013159
Type: Neutral
Formula: C16H13NO3S
SMILES:   s1c2cc(n(c2cc1)CC(=O)c1ccccc1)C(OC)=O
InChI:   InChI=1/C16H13NO3S/c1-20-16(19)13-9-15-12(7-8-21-15)17(13)10-14(18)11-5-3-2-4-6-11/h2-9H,10H2,1H3

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Potential Energy
Epot(MMFF94)=58.0188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.35 g/mol  logS: -3.82524  SlogP: 3.6387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114242  Sterimol/B1: 2.13152  Sterimol/B2: 3.44993  Sterimol/B3: 4.03673
  Sterimol/B4: 9.5283  Sterimol/L: 14.4962 
 
 Surface and Volume Properties
  Accessible surface: 520.447  Positive charged surface: 277.545  Negative charged surface: 242.902  Volume: 272.25
  Hydrophobic surface: 458.584  Hydrophilic surface: 61.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.