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KEYORGANICS-ZINC01390158

 MMsINC code: MMs02099094
Type: Neutral
Formula: C15H22ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCC(NC(=O)NC(C)C)CC2)cc1
InChI:   InChI=1/C15H22ClN3O3S/c1-11(2)17-15(20)18-13-7-9-19(10-8-13)23(21,22)14-5-3-12(16)4-6-14/h3-6,11,13H,7-10H2,1-2H3,(H2,17,18,20)

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Potential Energy
Epot(MMFF94)=-4.44862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.878 g/mol  logS: -3.25332  SlogP: 2.2007  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0980484  Sterimol/B1: 3.47001  Sterimol/B2: 4.16748  Sterimol/B3: 4.55618
  Sterimol/B4: 6.52248  Sterimol/L: 15.5573 
 
 Surface and Volume Properties
  Accessible surface: 592.022  Positive charged surface: 348.265  Negative charged surface: 243.757  Volume: 321.875
  Hydrophobic surface: 437.742  Hydrophilic surface: 154.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.