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IFLAB-ZINC04075769

 MMsINC code: MMs02012998
Type: Neutral
Formula: C18H19ClN2O3S
SMILES:   Clc1ccc(OCC(=O)Nc2sc3c(CC(CC3)C)c2C(=O)N)cc1
InChI:   InChI=1/C18H19ClN2O3S/c1-10-2-7-14-13(8-10)16(17(20)23)18(25-14)21-15(22)9-24-12-5-3-11(19)4-6-12/h3-6,10H,2,7-9H2,1H3,(H2,20,23)(H,21,22)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=80.2095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.88 g/mol  logS: -5.98714  SlogP: 3.64264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155911  Sterimol/B1: 2.86926  Sterimol/B2: 3.27263  Sterimol/B3: 4.83933
  Sterimol/B4: 5.14122  Sterimol/L: 20.8192 
 
 Surface and Volume Properties
  Accessible surface: 629.681  Positive charged surface: 364.329  Negative charged surface: 265.352  Volume: 335.625
  Hydrophobic surface: 465.171  Hydrophilic surface: 164.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.