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PUBCHEM-ZINC00042070

 MMsINC code: MMs02629030
Type: Tautomer
Formula: C15H18N4O2S
SMILES:   s1c(nnc1NC(=O)\C=C(\O)/NCc1ccccc1)CCC
InChI:   InChI=1/C15H18N4O2S/c1-2-6-14-18-19-15(22-14)17-13(21)9-12(20)16-10-11-7-4-3-5-8-11/h3-5,7-9,16,20H,2,6,10H2,1H3,(H,17,19,21)/b12-9+

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Potential Energy
Epot(MMFF94)=35.1784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.401 g/mol  logS: -4.00516  SlogP: 2.88467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454958  Sterimol/B1: 3.17788  Sterimol/B2: 4.08847  Sterimol/B3: 4.55193
  Sterimol/B4: 7.0663  Sterimol/L: 15.9814 
 
 Surface and Volume Properties
  Accessible surface: 597.184  Positive charged surface: 357.558  Negative charged surface: 239.627  Volume: 296.25
  Hydrophobic surface: 440.756  Hydrophilic surface: 156.428
 
 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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Parent related molecule:


MMs02629028
PUBCHEM-ZINC00042070