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IFLAB-ZINC04087172

 MMsINC code: MMs02014989
Type: Neutral
Formula: C13H19N3O2S
SMILES:   s1c2c(CCN(C2)C)c(C(=O)N)c1NC(=O)C(C)C
InChI:   InChI=1/C13H19N3O2S/c1-7(2)12(18)15-13-10(11(14)17)8-4-5-16(3)6-9(8)19-13/h7H,4-6H2,1-3H3,(H2,14,17)(H,15,18)

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Potential Energy
Epot(MMFF94)=54.4117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.38 g/mol  logS: -2.42324  SlogP: 1.69577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433219  Sterimol/B1: 2.44458  Sterimol/B2: 4.10181  Sterimol/B3: 4.40458
  Sterimol/B4: 5.03433  Sterimol/L: 15.2758 
 
 Surface and Volume Properties
  Accessible surface: 511.941  Positive charged surface: 372.432  Negative charged surface: 139.509  Volume: 264.25
  Hydrophobic surface: 345.438  Hydrophilic surface: 166.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02014990
IFLAB-ZINC04087172