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PUBCHEM-ZINC03603324

 MMsINC code: MMs03019641
Type: Neutral
Formula: C13H17N3O2S
SMILES:   s1cccc1-c1noc(NC(=O)CN(CC)CC)c1
InChI:   InChI=1/C13H17N3O2S/c1-3-16(4-2)9-12(17)14-13-8-10(15-18-13)11-6-5-7-19-11/h5-8H,3-4,9H2,1-2H3,(H,14,17)

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Potential Energy
Epot(MMFF94)=68.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.364 g/mol  logS: -3.11462  SlogP: 2.6834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353138  Sterimol/B1: 2.23611  Sterimol/B2: 2.43448  Sterimol/B3: 4.44898
  Sterimol/B4: 6.32048  Sterimol/L: 17.1066 
 
 Surface and Volume Properties
  Accessible surface: 534.069  Positive charged surface: 318.14  Negative charged surface: 215.929  Volume: 264.625
  Hydrophobic surface: 401.306  Hydrophilic surface: 132.763
 
 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


MMs03019642
PUBCHEM-ZINC03603324