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IFLAB-ZINC04071869

 MMsINC code: MMs02012603
Type: Neutral
Formula: C15H22N2O2S
SMILES:   s1c2c(CC(CC2)C)c(C(=O)N)c1NC(=O)CCCC
InChI:   InChI=1/C15H22N2O2S/c1-3-4-5-12(18)17-15-13(14(16)19)10-8-9(2)6-7-11(10)20-15/h9H,3-8H2,1-2H3,(H2,16,19)(H,17,18)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=41.0759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.419 g/mol  logS: -4.6477  SlogP: 3.10044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259932  Sterimol/B1: 2.79956  Sterimol/B2: 3.41442  Sterimol/B3: 3.64253
  Sterimol/B4: 6.47192  Sterimol/L: 18.0548 
 
 Surface and Volume Properties
  Accessible surface: 555.274  Positive charged surface: 398.585  Negative charged surface: 156.689  Volume: 289
  Hydrophobic surface: 382.995  Hydrophilic surface: 172.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.