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PUBCHEM-ZINC04459440

 MMsINC code: MMs03122231
Type: Neutral
Formula: C14H23N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCC)CCC(C)C
InChI:   InChI=1/C14H23N3O2S/c1-4-5-13(19)17(8-6-11(2)3)10-12(18)16-14-15-7-9-20-14/h7,9,11H,4-6,8,10H2,1-3H3,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=45.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.423 g/mol  logS: -3.40869  SlogP: 2.7564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828671  Sterimol/B1: 2.48247  Sterimol/B2: 3.15492  Sterimol/B3: 3.62216
  Sterimol/B4: 10.0545  Sterimol/L: 15.3821 
 
 Surface and Volume Properties
  Accessible surface: 576.985  Positive charged surface: 394.288  Negative charged surface: 182.698  Volume: 295.125
  Hydrophobic surface: 421.047  Hydrophilic surface: 155.938
 
 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: no related molecules available.