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ENAMINE-ZINC02621347

 MMsINC code: MMs01255576
Type: Neutral
Formula: C14H14N4OS2
SMILES:   s1ccnc1NC(=O)CCCSc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C14H14N4OS2/c19-12(18-13-15-7-9-21-13)6-3-8-20-14-16-10-4-1-2-5-11(10)17-14/h1-2,4-5,7,9H,3,6,8H2,(H,16,17)(H,15,18,19)

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Potential Energy
Epot(MMFF94)=30.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.425 g/mol  logS: -4.97921  SlogP: 3.5304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00498001  Sterimol/B1: 2.37488  Sterimol/B2: 2.37587  Sterimol/B3: 3.73588
  Sterimol/B4: 4.40482  Sterimol/L: 20.2609 
 
 Surface and Volume Properties
  Accessible surface: 567.81  Positive charged surface: 339.286  Negative charged surface: 228.524  Volume: 286.5
  Hydrophobic surface: 404.459  Hydrophilic surface: 163.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.