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ENAMINE-ZINC04950091

 MMsINC code: MMs01569581
Type: Neutral
Formula: C19H25N3O2S2
SMILES:   s1c2CCCCc2c2c1N=C(SC(C(=O)N1CCCC1)C)N(CC)C2=O
InChI:   InChI=1/C19H25N3O2S2/c1-3-22-18(24)15-13-8-4-5-9-14(13)26-16(15)20-19(22)25-12(2)17(23)21-10-6-7-11-21/h12H,3-11H2,1-2H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=45.7071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.56 g/mol  logS: -5.4605  SlogP: 3.83414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419723  Sterimol/B1: 2.1601  Sterimol/B2: 2.5628  Sterimol/B3: 5.06107
  Sterimol/B4: 9.30758  Sterimol/L: 18.1103 
 
 Surface and Volume Properties
  Accessible surface: 638.007  Positive charged surface: 446.989  Negative charged surface: 191.018  Volume: 366.375
  Hydrophobic surface: 522.33  Hydrophilic surface: 115.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.