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IFLAB-ZINC04087162

 MMsINC code: MMs02014971
Type: Neutral
Formula: C13H19N3O2S
SMILES:   s1c2c(CCN(C2)C(C)C)c(C(=O)N)c1NC(=O)C
InChI:   InChI=1/C13H19N3O2S/c1-7(2)16-5-4-9-10(6-16)19-13(15-8(3)17)11(9)12(14)18/h7H,4-6H2,1-3H3,(H2,14,18)(H,15,17)

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Potential Energy
Epot(MMFF94)=60.0798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.38 g/mol  logS: -2.67412  SlogP: 1.83827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628243  Sterimol/B1: 2.54096  Sterimol/B2: 2.94648  Sterimol/B3: 4.35637
  Sterimol/B4: 6.51809  Sterimol/L: 14.5182 
 
 Surface and Volume Properties
  Accessible surface: 504.921  Positive charged surface: 332.821  Negative charged surface: 172.1  Volume: 262
  Hydrophobic surface: 320.614  Hydrophilic surface: 184.307
 
 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


MMs02014972
IFLAB-ZINC04087162