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PUBCHEM-ZINC05934887

 MMsINC code: MMs03452457
Type: Neutral
Formula: C18H14N4O2S2
SMILES:   s1c2c(nc1SCC(=O)NN\C=C/1\c3c(NC\1=O)cccc3)cccc2
InChI:   InChI=1/C18H14N4O2S2/c23-16(10-25-18-21-14-7-3-4-8-15(14)26-18)22-19-9-12-11-5-1-2-6-13(11)20-17(12)24/h1-9,19H,10H2,(H,20,24)(H,22,23)/b12-9-

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Potential Energy
Epot(MMFF94)=93.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.468 g/mol  logS: -5.96398  SlogP: 3.0024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00108323  Sterimol/B1: 2.37433  Sterimol/B2: 2.37577  Sterimol/B3: 2.53802
  Sterimol/B4: 6.63764  Sterimol/L: 22.3124 
 
 Surface and Volume Properties
  Accessible surface: 638.971  Positive charged surface: 317.192  Negative charged surface: 321.778  Volume: 336.25
  Hydrophobic surface: 428.501  Hydrophilic surface: 210.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03452458
PUBCHEM-ZINC05934887