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PUBCHEM-ZINC00321958

 MMsINC code: MMs02653608
Type: Neutral
Formula: C17H29N3O2S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)CC(C)(C)C)C(=O)NC(C)C
InChI:   InChI=1/C17H29N3O2S/c1-11(2)18-16(22)13-10-23-14(19-13)9-20(12(3)4)15(21)8-17(5,6)7/h10-12H,8-9H2,1-7H3,(H,18,22)

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Potential Energy
Epot(MMFF94)=69.2028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.504 g/mol  logS: -3.48915  SlogP: 3.7209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104581  Sterimol/B1: 3.56871  Sterimol/B2: 3.7738  Sterimol/B3: 4.18196
  Sterimol/B4: 7.83269  Sterimol/L: 14.8756 
 
 Surface and Volume Properties
  Accessible surface: 597.357  Positive charged surface: 399.776  Negative charged surface: 197.582  Volume: 345.5
  Hydrophobic surface: 425.32  Hydrophilic surface: 172.037
 
 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.