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ENAMINE-ZINC03383714

 MMsINC code: MMs01408741
Type: Neutral
Formula: C15H20N4O2S2
SMILES:   s1c(nnc1SCC(=O)NCc1ccc(OC)cc1)NC(C)C
InChI:   InChI=1/C15H20N4O2S2/c1-10(2)17-14-18-19-15(23-14)22-9-13(20)16-8-11-4-6-12(21-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,16,20)(H,17,18)

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Potential Energy
Epot(MMFF94)=44.0382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.483 g/mol  logS: -5.38796  SlogP: 3.0419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290614  Sterimol/B1: 2.60569  Sterimol/B2: 2.84194  Sterimol/B3: 4.98239
  Sterimol/B4: 6.81634  Sterimol/L: 21.0165 
 
 Surface and Volume Properties
  Accessible surface: 652.433  Positive charged surface: 407.836  Negative charged surface: 244.597  Volume: 326.875
  Hydrophobic surface: 447.806  Hydrophilic surface: 204.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.