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ENAMINE-ZINC06334861

 MMsINC code: MMs01661929
Type: Neutral
Formula: C16H22N4OS2
SMILES:   s1c2cc(NC(=S)NCCCN3CCOCC3)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)

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Potential Energy
Epot(MMFF94)=91.3613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.511 g/mol  logS: -3.71337  SlogP: 2.61342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254577  Sterimol/B1: 2.97316  Sterimol/B2: 3.68245  Sterimol/B3: 3.70054
  Sterimol/B4: 3.82482  Sterimol/L: 21.3786 
 
 Surface and Volume Properties
  Accessible surface: 628.97  Positive charged surface: 438.434  Negative charged surface: 190.535  Volume: 326.875
  Hydrophobic surface: 501.605  Hydrophilic surface: 127.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01661930
ENAMINE-ZINC06334861