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NCID-ZINC01568404

 MMsINC code: MMs02229290
Type: Neutral
Formula: C14H15NO3S
SMILES:   S1c2c(CC(C(OCC)=O)=C1NC(=O)C)cccc2
InChI:   InChI=1/C14H15NO3S/c1-3-18-14(17)11-8-10-6-4-5-7-12(10)19-13(11)15-9(2)16/h4-7H,3,8H2,1-2H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=58.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.344 g/mol  logS: -3.54667  SlogP: 2.24557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421123  Sterimol/B1: 2.33374  Sterimol/B2: 2.40824  Sterimol/B3: 4.12266
  Sterimol/B4: 7.83187  Sterimol/L: 14.4298 
 
 Surface and Volume Properties
  Accessible surface: 498.485  Positive charged surface: 298.313  Negative charged surface: 200.172  Volume: 256.125
  Hydrophobic surface: 374.496  Hydrophilic surface: 123.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.