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CHEMDIV-ZINC06820624

 MMsINC code: MMs01043755
Type: Neutral
Formula: C19H19ClN2O3S
SMILES:   Clc1cccc(NC(=O)Cn2c3cc(sc3cc2C(OC)=O)CC)c1C
InChI:   InChI=1/C19H19ClN2O3S/c1-4-12-8-15-17(26-12)9-16(19(24)25-3)22(15)10-18(23)21-14-7-5-6-13(20)11(14)2/h5-9H,4,10H2,1-3H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=74.7727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.891 g/mol  logS: -5.13234  SlogP: 4.91869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107781  Sterimol/B1: 2.90528  Sterimol/B2: 3.02012  Sterimol/B3: 5.1864
  Sterimol/B4: 8.74792  Sterimol/L: 16.8352 
 
 Surface and Volume Properties
  Accessible surface: 641.528  Positive charged surface: 364.529  Negative charged surface: 276.999  Volume: 352
  Hydrophobic surface: 554.175  Hydrophilic surface: 87.353
 
 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.