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CHEMBRIDGE-ZINC00118425

 MMsINC code: MMs00589207
Type: Neutral
Formula: C19H21NO3S
SMILES:   s1c2CC(CCc2c(C(OC)=O)c1NC(=O)c1ccccc1C)C
InChI:   InChI=1/C19H21NO3S/c1-11-8-9-14-15(10-11)24-18(16(14)19(22)23-3)20-17(21)13-7-5-4-6-12(13)2/h4-7,11H,8-10H2,1-3H3,(H,20,21)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=94.8624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.447 g/mol  logS: -5.77956  SlogP: 4.22016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211005  Sterimol/B1: 2.12997  Sterimol/B2: 2.77383  Sterimol/B3: 3.35383
  Sterimol/B4: 9.45499  Sterimol/L: 17.3202 
 
 Surface and Volume Properties
  Accessible surface: 595.265  Positive charged surface: 390.363  Negative charged surface: 204.903  Volume: 328.625
  Hydrophobic surface: 520.898  Hydrophilic surface: 74.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.