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ASINEX-ZINC00465979

 MMsINC code: MMs00135969
Type: Neutral
Formula: C16H15NO3S
SMILES:   s1cccc1C(=O)CC1(O)c2c(N(CC)C1=O)cccc2
InChI:   InChI=1/C16H15NO3S/c1-2-17-12-7-4-3-6-11(12)16(20,15(17)19)10-13(18)14-8-5-9-21-14/h3-9,20H,2,10H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=62.1131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.366 g/mol  logS: -3.51589  SlogP: 2.8867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824173  Sterimol/B1: 2.28849  Sterimol/B2: 3.42885  Sterimol/B3: 3.86065
  Sterimol/B4: 8.31738  Sterimol/L: 14.2399 
 
 Surface and Volume Properties
  Accessible surface: 514.039  Positive charged surface: 271.229  Negative charged surface: 242.81  Volume: 275.125
  Hydrophobic surface: 420.914  Hydrophilic surface: 93.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.