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APOLLO-ZINC00050705

 MMsINC code: MMs00042194
Type: Neutral
Formula: C10H10N2O2S
SMILES:   s1c2cc(ccc2nc1N)C(OCC)=O
InChI:   InChI=1/C10H10N2O2S/c1-2-14-9(13)6-3-4-7-8(5-6)15-10(11)12-7/h3-5H,2H2,1H3,(H2,11,12)

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Potential Energy
Epot(MMFF94)=25.5673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.268 g/mol  logS: -3.10155  SlogP: 2.0552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00898452  Sterimol/B1: 2.37552  Sterimol/B2: 2.37697  Sterimol/B3: 3.4377
  Sterimol/B4: 4.42355  Sterimol/L: 15.3634 
 
 Surface and Volume Properties
  Accessible surface: 430.882  Positive charged surface: 261.876  Negative charged surface: 169.006  Volume: 197.5
  Hydrophobic surface: 264.247  Hydrophilic surface: 166.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.