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ENAMINE-ZINC03457244

 MMsINC code: MMs01454797
Type: Neutral
Formula: C18H25N3O2S2
SMILES:   s1c2CCCCc2c2c1N=C(SCC(=O)NCCC(C)C)N(C)C2=O
InChI:   InChI=1/C18H25N3O2S2/c1-11(2)8-9-19-14(22)10-24-18-20-16-15(17(23)21(18)3)12-6-4-5-7-13(12)25-16/h11H,4-10H2,1-3H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=33.4471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.549 g/mol  logS: -5.91911  SlogP: 3.59544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156849  Sterimol/B1: 2.48067  Sterimol/B2: 3.19545  Sterimol/B3: 3.74181
  Sterimol/B4: 7.57036  Sterimol/L: 20.7459 
 
 Surface and Volume Properties
  Accessible surface: 659.835  Positive charged surface: 470.526  Negative charged surface: 189.31  Volume: 356.75
  Hydrophobic surface: 504.791  Hydrophilic surface: 155.044
 
 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.