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PUBCHEM-ZINC03653215

 MMsINC code: MMs03034744
Type: Neutral
Formula: C11H13N3O2S
SMILES:   s1nc(OC)c2cc(NC(=O)N(C)C)ccc12
InChI:   InChI=1/C11H13N3O2S/c1-14(2)11(15)12-7-4-5-9-8(6-7)10(16-3)13-17-9/h4-6H,1-3H3,(H,12,15)

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Potential Energy
Epot(MMFF94)=37.1663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.31 g/mol  logS: -2.23197  SlogP: 2.3984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282063  Sterimol/B1: 2.29742  Sterimol/B2: 3.47771  Sterimol/B3: 4.43424
  Sterimol/B4: 4.99645  Sterimol/L: 14.2475 
 
 Surface and Volume Properties
  Accessible surface: 468.841  Positive charged surface: 383.527  Negative charged surface: 80.1803  Volume: 227.125
  Hydrophobic surface: 404.503  Hydrophilic surface: 64.338
 
 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.