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IFLAB-ZINC00149763

 MMsINC code: MMs01976045
Type: Neutral
Formula: C11H12N4O2S
SMILES:   S(CC(OC)=O)c1nnc(n1N)-c1ccccc1
InChI:   InChI=1/C11H12N4O2S/c1-17-9(16)7-18-11-14-13-10(15(11)12)8-5-3-2-4-6-8/h2-6H,7,12H2,1H3

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Potential Energy
Epot(MMFF94)=64.6931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.309 g/mol  logS: -4.68028  SlogP: 0.924  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00816655  Sterimol/B1: 2.46181  Sterimol/B2: 2.50062  Sterimol/B3: 3.76368
  Sterimol/B4: 4.1388  Sterimol/L: 17.6219 
 
 Surface and Volume Properties
  Accessible surface: 485.035  Positive charged surface: 292.901  Negative charged surface: 192.134  Volume: 235.125
  Hydrophobic surface: 313.921  Hydrophilic surface: 171.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.