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PUBCHEM-ZINC06267299

 MMsINC code: MMs03648411
Type: Neutral
Formula: C18H31N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(C)(C)C)C(=O)CC(CC(C)(C)C)C
InChI:   InChI=1/C18H31N3O2S/c1-13(11-17(2,3)4)10-15(23)21(18(5,6)7)12-14(22)20-16-19-8-9-24-16/h8-9,13H,10-12H2,1-7H3,(H,19,20,22)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=124.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.531 g/mol  logS: -5.407  SlogP: 4.1711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126079  Sterimol/B1: 2.16808  Sterimol/B2: 5.04909  Sterimol/B3: 6.11469
  Sterimol/B4: 7.20678  Sterimol/L: 14.5612 
 
 Surface and Volume Properties
  Accessible surface: 623.663  Positive charged surface: 415.49  Negative charged surface: 208.174  Volume: 357.375
  Hydrophobic surface: 441.787  Hydrophilic surface: 181.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.