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KEYORGANICS-ZINC01388525

 MMsINC code: MMs02097992
Type: Neutral
Formula: C18H20ClN3O2S
SMILES:   Clc1ccccc1S(=O)(=O)Nc1c2ncn(c2cc(C)c1C)C(C)C
InChI:   InChI=1/C18H20ClN3O2S/c1-11(2)22-10-20-18-15(22)9-12(3)13(4)17(18)21-25(23,24)16-8-6-5-7-14(16)19/h5-11,21H,1-4H3

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Potential Energy
Epot(MMFF94)=85.3376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.896 g/mol  logS: -5.38353  SlogP: 4.78374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231195  Sterimol/B1: 2.06514  Sterimol/B2: 2.85659  Sterimol/B3: 5.75908
  Sterimol/B4: 9.95866  Sterimol/L: 13.3493 
 
 Surface and Volume Properties
  Accessible surface: 558.931  Positive charged surface: 302.213  Negative charged surface: 256.718  Volume: 337
  Hydrophobic surface: 453.002  Hydrophilic surface: 105.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.