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COMGENEX-ZINC04912583

 MMsINC code: MMs01167566
Type: Neutral
Formula: C17H21Cl2NO3S
SMILES:   Clc1cc(ccc1Cl)C(=O)N1C(CSC1C(C)C)C(OCCC)=O
InChI:   InChI=1/C17H21Cl2NO3S/c1-4-7-23-17(22)14-9-24-16(10(2)3)20(14)15(21)11-5-6-12(18)13(19)8-11/h5-6,8,10,14,16H,4,7,9H2,1-3H3/t14-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=100.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.331 g/mol  logS: -5.58295  SlogP: 4.4863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188351  Sterimol/B1: 2.40552  Sterimol/B2: 3.00359  Sterimol/B3: 5.79174
  Sterimol/B4: 8.19857  Sterimol/L: 14.4308 
 
 Surface and Volume Properties
  Accessible surface: 583.063  Positive charged surface: 318.877  Negative charged surface: 264.186  Volume: 339.5
  Hydrophobic surface: 465.812  Hydrophilic surface: 117.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.