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KEYORGANICS-ZINC01395304

 MMsINC code: MMs02102678
Type: Neutral
Formula: C10H10N2O3S2
SMILES:   s1cc(nc1Cc1scc(O)n1)C(OCC)=O
InChI:   InChI=1/C10H10N2O3S2/c1-2-15-10(14)6-4-16-8(11-6)3-9-12-7(13)5-17-9/h4-5,13H,2-3H2,1H3

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Potential Energy
Epot(MMFF94)=33.0158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.333 g/mol  logS: -1.40188  SlogP: 2.07267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757089  Sterimol/B1: 2.549  Sterimol/B2: 3.43387  Sterimol/B3: 3.6006
  Sterimol/B4: 6.75909  Sterimol/L: 14.9272 
 
 Surface and Volume Properties
  Accessible surface: 490.132  Positive charged surface: 268.117  Negative charged surface: 222.016  Volume: 224
  Hydrophobic surface: 328.275  Hydrophilic surface: 161.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.