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ENAMINE-ZINC05016080

 MMsINC code: MMs01574771
Type: Neutral
Formula: C15H26N4O2S
SMILES:   S(CC(=O)NC1CCCC(C)C1C)C1=NNC(=O)N1CCC
InChI:   InChI=1/C15H26N4O2S/c1-4-8-19-14(21)17-18-15(19)22-9-13(20)16-12-7-5-6-10(2)11(12)3/h10-12H,4-9H2,1-3H3,(H,16,20)(H,17,21)/t10-,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=39.7871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.465 g/mol  logS: -4.1787  SlogP: 2.3667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484423  Sterimol/B1: 2.17827  Sterimol/B2: 3.34546  Sterimol/B3: 4.58627
  Sterimol/B4: 7.61615  Sterimol/L: 17.6683 
 
 Surface and Volume Properties
  Accessible surface: 590.212  Positive charged surface: 410.886  Negative charged surface: 179.326  Volume: 319
  Hydrophobic surface: 367.932  Hydrophilic surface: 222.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.