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CHEMDIV-ZINC00365865

 MMsINC code: MMs00849668
Type: Neutral
Formula: C17H17NO3S
SMILES:   s1cccc1C(=O)CC1(O)c2c(N(CCC)C1=O)cccc2
InChI:   InChI=1/C17H17NO3S/c1-2-9-18-13-7-4-3-6-12(13)17(21,16(18)20)11-14(19)15-8-5-10-22-15/h3-8,10,21H,2,9,11H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=66.4328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.393 g/mol  logS: -3.71766  SlogP: 3.2768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117529  Sterimol/B1: 2.15041  Sterimol/B2: 3.20993  Sterimol/B3: 4.68162
  Sterimol/B4: 9.53362  Sterimol/L: 14.0402 
 
 Surface and Volume Properties
  Accessible surface: 537.576  Positive charged surface: 294.735  Negative charged surface: 242.841  Volume: 294.625
  Hydrophobic surface: 443.111  Hydrophilic surface: 94.465
 
 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.