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PUBCHEM-ZINC05744095

 MMsINC code: MMs03368643
Type: Neutral
Formula: C11H10N4OS
SMILES:   S(C(=O)c1nccnc1)c1nc(cc(n1)C)C
InChI:   InChI=1/C11H10N4OS/c1-7-5-8(2)15-11(14-7)17-10(16)9-6-12-3-4-13-9/h3-6H,1-2H3

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Potential Energy
Epot(MMFF94)=65.2188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.294 g/mol  logS: -2.32951  SlogP: 1.81594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00827302  Sterimol/B1: 1.969  Sterimol/B2: 2.51204  Sterimol/B3: 2.51292
  Sterimol/B4: 7.01728  Sterimol/L: 15.0955 
 
 Surface and Volume Properties
  Accessible surface: 461.871  Positive charged surface: 313.741  Negative charged surface: 148.13  Volume: 222.5
  Hydrophobic surface: 345.358  Hydrophilic surface: 116.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.