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PUBCHEM-ZINC00321955

 MMsINC code: MMs02653605
Type: Neutral
Formula: C15H25N3O2S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)C(C)C)C(=O)NC(C)C
InChI:   InChI=1/C15H25N3O2S/c1-9(2)15(20)18(11(5)6)7-13-17-12(8-21-13)14(19)16-10(3)4/h8-11H,7H2,1-6H3,(H,16,19)

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Potential Energy
Epot(MMFF94)=45.4489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.45 g/mol  logS: -2.14526  SlogP: 2.9407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131891  Sterimol/B1: 2.39881  Sterimol/B2: 4.48665  Sterimol/B3: 5.9398
  Sterimol/B4: 6.1567  Sterimol/L: 15.4918 
 
 Surface and Volume Properties
  Accessible surface: 566.596  Positive charged surface: 361.665  Negative charged surface: 204.931  Volume: 312.75
  Hydrophobic surface: 391.803  Hydrophilic surface: 174.793
 
 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.