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COMGENEX-ZINC06764862

 MMsINC code: MMs01200315
Type: Neutral
Formula: C12H17N3O2S
SMILES:   S(CC(O)=O)c1nc(C)c(C)c(n1)N1CCCC1
InChI:   InChI=1/C12H17N3O2S/c1-8-9(2)13-12(18-7-10(16)17)14-11(8)15-5-3-4-6-15/h3-7H2,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=61.8642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.353 g/mol  logS: -3.17163  SlogP: 1.87034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719294  Sterimol/B1: 2.60841  Sterimol/B2: 3.30289  Sterimol/B3: 3.4417
  Sterimol/B4: 7.58031  Sterimol/L: 14.6543 
 
 Surface and Volume Properties
  Accessible surface: 496.556  Positive charged surface: 343.013  Negative charged surface: 153.542  Volume: 251.5
  Hydrophobic surface: 332.646  Hydrophilic surface: 163.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01200316
COMGENEX-ZINC06764862