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ENAMINE-ZINC06508073

 MMsINC code: MMs01664788
Type: Neutral
Formula: C14H14N4OS3
SMILES:   s1c(nnc1SCC=1NC(=O)c2c3CCCCc3sc2N=1)C
InChI:   InChI=1/C14H14N4OS3/c1-7-17-18-14(21-7)20-6-10-15-12(19)11-8-4-2-3-5-9(8)22-13(11)16-10/h2-6H2,1H3,(H,15,16,19)

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Potential Energy
Epot(MMFF94)=39.3915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.491 g/mol  logS: -5.99151  SlogP: 3.35246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117566  Sterimol/B1: 2.94649  Sterimol/B2: 2.95079  Sterimol/B3: 3.88165
  Sterimol/B4: 4.92275  Sterimol/L: 19.1489 
 
 Surface and Volume Properties
  Accessible surface: 567.528  Positive charged surface: 318.016  Negative charged surface: 249.512  Volume: 296.375
  Hydrophobic surface: 411.101  Hydrophilic surface: 156.427
 
 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: no related molecules available.