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ENAMINE-ZINC05391672

 MMsINC code: MMs01609165
Type: Neutral
Formula: C19H18N6OS2
SMILES:   S(CC#N)c1ccccc1NC(=O)CSc1nnnn1-c1c(cccc1C)C
InChI:   InChI=1/C19H18N6OS2/c1-13-6-5-7-14(2)18(13)25-19(22-23-24-25)28-12-17(26)21-15-8-3-4-9-16(15)27-11-10-20/h3-9H,11-12H2,1-2H3,(H,21,26)

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Potential Energy
Epot(MMFF94)=133.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.526 g/mol  logS: -6.39261  SlogP: 3.62562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702817  Sterimol/B1: 2.26461  Sterimol/B2: 5.17122  Sterimol/B3: 6.12273
  Sterimol/B4: 6.73844  Sterimol/L: 18.2048 
 
 Surface and Volume Properties
  Accessible surface: 677.943  Positive charged surface: 340.309  Negative charged surface: 304.52  Volume: 369.625
  Hydrophobic surface: 472.831  Hydrophilic surface: 205.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.