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PUBCHEM-ZINC06488530

 MMsINC code: MMs03763272
Type: Neutral
Formula: C14H18ClN3O2S
SMILES:   Clc1cc2CN(CC3CC3)C(CN3S(=O)(=O)Nc(c1)c23)C
InChI:   InChI=1/C14H18ClN3O2S/c1-9-6-18-14-11(8-17(9)7-10-2-3-10)4-12(15)5-13(14)16-21(18,19)20/h4-5,9-10,16H,2-3,6-8H2,1H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=84.6982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.836 g/mol  logS: -2.88459  SlogP: 2.6972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706959  Sterimol/B1: 2.44423  Sterimol/B2: 3.17868  Sterimol/B3: 3.2317
  Sterimol/B4: 9.56327  Sterimol/L: 13.1837 
 
 Surface and Volume Properties
  Accessible surface: 515.715  Positive charged surface: 280.632  Negative charged surface: 235.083  Volume: 280.25
  Hydrophobic surface: 352.84  Hydrophilic surface: 162.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03763273
PUBCHEM-ZINC06488530