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ENAMINE-ZINC03568154

 MMsINC code: MMs01512706
Type: Neutral
Formula: C18H16N4OS
SMILES:   S(CCCN1c2c(NC1=O)cccc2)c1ncnc2c1cccc2
InChI:   InChI=1/C18H16N4OS/c23-18-21-15-8-3-4-9-16(15)22(18)10-5-11-24-17-13-6-1-2-7-14(13)19-12-20-17/h1-4,6-9,12H,5,10-11H2,(H,21,23)

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Potential Energy
Epot(MMFF94)=50.6488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.419 g/mol  logS: -5.57887  SlogP: 4.1641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681757  Sterimol/B1: 2.37538  Sterimol/B2: 3.15551  Sterimol/B3: 5.21796
  Sterimol/B4: 6.27655  Sterimol/L: 18.1572 
 
 Surface and Volume Properties
  Accessible surface: 584.364  Positive charged surface: 355.789  Negative charged surface: 223.04  Volume: 314.125
  Hydrophobic surface: 418.563  Hydrophilic surface: 165.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.