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ENAMINE-ZINC06334861

 MMsINC code: MMs01661930
Type: Ionized
Formula: C16H23N4OS2+
SMILES:   s1c2cc(NC(=S)NCCC[NH+]3CCOCC3)ccc2nc1C
InChI:   InChI=1/C16H22N4OS2/c1-12-18-14-4-3-13(11-15(14)23-12)19-16(22)17-5-2-6-20-7-9-21-10-8-20/h3-4,11H,2,5-10H2,1H3,(H2,17,19,22)/p+1

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Potential Energy
Epot(MMFF94)=59.1994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.519 g/mol  logS: -3.68898  SlogP: 1.19632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232435  Sterimol/B1: 2.8485  Sterimol/B2: 2.95057  Sterimol/B3: 3.52131
  Sterimol/B4: 6.43493  Sterimol/L: 21.5572 
 
 Surface and Volume Properties
  Accessible surface: 632.469  Positive charged surface: 433.843  Negative charged surface: 198.626  Volume: 335.75
  Hydrophobic surface: 480.683  Hydrophilic surface: 151.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01661929
ENAMINE-ZINC06334861