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IFLAB-ZINC04087167

MMsINC code: MMs02014981

Type: Neutral
Formula: C15H23N3O2S
SMILES:   s1c2c(CCN(C2)CC)c(C(=O)N)c1NC(=O)C(C)(C)C
InChI:   InChI=1/C15H23N3O2S/c1-5-18-7-6-9-10(8-18)21-13(11(9)12(16)19)17-14(20)15(2,3)4/h5-8H2,1-4H3,(H2,16,19)(H,17,20)

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Potential Energy
Epot(MMFF94)=62.9448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.434 g/mol  logS: -2.95222  SlogP: 2.47597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535705  Sterimol/B1: 2.25627  Sterimol/B2: 3.01966  Sterimol/B3: 4.10456
  Sterimol/B4: 7.73442  Sterimol/L: 15.6433 
 
 Surface and Volume Properties
  Accessible surface: 557.741  Positive charged surface: 387.383  Negative charged surface: 170.358  Volume: 298
  Hydrophobic surface: 366.341  Hydrophilic surface: 191.4
 
 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


MMs02014982
IFLAB-ZINC04087167