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ENAMINE-ZINC06887243

 MMsINC code: MMs01711659
Type: Neutral
Formula: C13H16N4OS
SMILES:   s1nc2c(n1)cccc2NC(=O)CN1CCCCC1
InChI:   InChI=1/C13H16N4OS/c18-12(9-17-7-2-1-3-8-17)14-10-5-4-6-11-13(10)16-19-15-11/h4-6H,1-3,7-9H2,(H,14,18)

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Potential Energy
Epot(MMFF94)=95.2183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.364 g/mol  logS: -2.74876  SlogP: 1.959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610119  Sterimol/B1: 2.49094  Sterimol/B2: 2.49114  Sterimol/B3: 4.09528
  Sterimol/B4: 6.07618  Sterimol/L: 15.1149 
 
 Surface and Volume Properties
  Accessible surface: 491.719  Positive charged surface: 368.632  Negative charged surface: 123.087  Volume: 253.125
  Hydrophobic surface: 341.705  Hydrophilic surface: 150.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01711660
ENAMINE-ZINC06887243