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ENAMINE-ZINC03506339

 MMsINC code: MMs01479933
Type: Neutral
Formula: C18H26N4O2S2
SMILES:   s1cccc1Cc1nnc(SCC(=O)NCCOC)n1C1CCCCC1
InChI:   InChI=1/C18H26N4O2S2/c1-24-10-9-19-17(23)13-26-18-21-20-16(12-15-8-5-11-25-15)22(18)14-6-3-2-4-7-14/h5,8,11,14H,2-4,6-7,9-10,12-13H2,1H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=54.0881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.564 g/mol  logS: -4.7283  SlogP: 3.38577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696678  Sterimol/B1: 3.23878  Sterimol/B2: 4.47988  Sterimol/B3: 5.1481
  Sterimol/B4: 7.16249  Sterimol/L: 18.6 
 
 Surface and Volume Properties
  Accessible surface: 678.486  Positive charged surface: 466.087  Negative charged surface: 212.399  Volume: 373.375
  Hydrophobic surface: 557.609  Hydrophilic surface: 120.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.