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ENAMINE-ZINC05778978

 MMsINC code: MMs01637840
Type: Neutral
Formula: C17H23N3O2S
SMILES:   S(CC(=O)NC(CCC)C)c1oc(nn1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C17H23N3O2S/c1-5-6-13(4)18-15(21)10-23-17-20-19-16(22-17)14-8-7-11(2)12(3)9-14/h7-9,13H,5-6,10H2,1-4H3,(H,18,21)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=54.0374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.456 g/mol  logS: -7.46687  SlogP: 3.75034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246356  Sterimol/B1: 2.16807  Sterimol/B2: 2.48392  Sterimol/B3: 4.60151
  Sterimol/B4: 6.59384  Sterimol/L: 20.5463 
 
 Surface and Volume Properties
  Accessible surface: 636.94  Positive charged surface: 388.741  Negative charged surface: 248.199  Volume: 328.625
  Hydrophobic surface: 449.976  Hydrophilic surface: 186.964
 
 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.