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ENAMINE-ZINC03383636

 MMsINC code: MMs01408680
Type: Neutral
Formula: C15H20N4OS2
SMILES:   s1c(nnc1SCC(=O)NC(C)c1ccccc1)NC(C)C
InChI:   InChI=1/C15H20N4OS2/c1-10(2)16-14-18-19-15(22-14)21-9-13(20)17-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,16,18)(H,17,20)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=38.9484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.484 g/mol  logS: -5.66479  SlogP: 3.4234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340717  Sterimol/B1: 2.29986  Sterimol/B2: 3.99986  Sterimol/B3: 4.77143
  Sterimol/B4: 5.15915  Sterimol/L: 19.6187 
 
 Surface and Volume Properties
  Accessible surface: 626.921  Positive charged surface: 351.697  Negative charged surface: 275.224  Volume: 319.75
  Hydrophobic surface: 431.074  Hydrophilic surface: 195.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.