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ASINEX-ZINC00244817

 MMsINC code: MMs00098229
Type: Neutral
Formula: C14H18N4O2S
SMILES:   S(CC(O)=O)c1nnc(n1N)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C14H18N4O2S/c1-14(2,3)10-6-4-9(5-7-10)12-16-17-13(18(12)15)21-8-11(19)20/h4-7H,8,15H2,1-3H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=73.6486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.39 g/mol  logS: -6.28753  SlogP: 2.1331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289997  Sterimol/B1: 2.28823  Sterimol/B2: 3.37386  Sterimol/B3: 4.50405
  Sterimol/B4: 4.91559  Sterimol/L: 18.3429 
 
 Surface and Volume Properties
  Accessible surface: 546.866  Positive charged surface: 326.47  Negative charged surface: 220.396  Volume: 285.125
  Hydrophobic surface: 270.695  Hydrophilic surface: 276.171
 
 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


MMs00098230
ASINEX-ZINC00244817