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PUBCHEM-ZINC04781541

 MMsINC code: MMs03170730
Type: Neutral
Formula: C15H25N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CCC)CCC(C)C)C
InChI:   InChI=1/C15H25N3O2S/c1-5-6-14(20)18(8-7-11(2)3)9-13(19)17-15-16-12(4)10-21-15/h10-11H,5-9H2,1-4H3,(H,16,17,19)

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Potential Energy
Epot(MMFF94)=45.6552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.45 g/mol  logS: -3.72208  SlogP: 3.06482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667697  Sterimol/B1: 2.53329  Sterimol/B2: 3.12997  Sterimol/B3: 4.29454
  Sterimol/B4: 9.57421  Sterimol/L: 16.2928 
 
 Surface and Volume Properties
  Accessible surface: 601.609  Positive charged surface: 401.705  Negative charged surface: 199.904  Volume: 313.25
  Hydrophobic surface: 443.15  Hydrophilic surface: 158.459
 
 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.