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ENAMINE-ZINC03392631

 MMsINC code: MMs01414633
Type: Neutral
Formula: C9H9N3O3S
SMILES:   S(C(C(=O)N)C)c1oc(nn1)-c1occc1
InChI:   InChI=1/C9H9N3O3S/c1-5(7(10)13)16-9-12-11-8(15-9)6-3-2-4-14-6/h2-5H,1H3,(H2,10,13)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=32.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.255 g/mol  logS: -5.14827  SlogP: 1.2955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300083  Sterimol/B1: 2.43294  Sterimol/B2: 2.5641  Sterimol/B3: 3.76981
  Sterimol/B4: 4.53809  Sterimol/L: 15.4016 
 
 Surface and Volume Properties
  Accessible surface: 432.1  Positive charged surface: 211.826  Negative charged surface: 220.273  Volume: 199.5
  Hydrophobic surface: 197.733  Hydrophilic surface: 234.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.