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PUBCHEM-ZINC04682044

 MMsINC code: MMs03155518
Type: Neutral
Formula: C18H18ClNO3S
SMILES:   Clc1ccc(NC(=O)CCSc2ccc(cc2)C)cc1C(OC)=O
InChI:   InChI=1/C18H18ClNO3S/c1-12-3-6-14(7-4-12)24-10-9-17(21)20-13-5-8-16(19)15(11-13)18(22)23-2/h3-8,11H,9-10H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=77.7386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.865 g/mol  logS: -5.87457  SlogP: 4.55592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236205  Sterimol/B1: 2.50116  Sterimol/B2: 3.74784  Sterimol/B3: 4.13268
  Sterimol/B4: 6.70353  Sterimol/L: 18.8352 
 
 Surface and Volume Properties
  Accessible surface: 633.711  Positive charged surface: 374.068  Negative charged surface: 259.643  Volume: 333.625
  Hydrophobic surface: 526.369  Hydrophilic surface: 107.342
 
 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.