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IBS-ZINC04702739

 MMsINC code: MMs01889030
Type: Neutral
Formula: C18H14N4OS
SMILES:   s1c2c(nc1N\N=C/1\c3c4N(CCCc4ccc3)C\1=O)cccc2
InChI:   InChI=1/C18H14N4OS/c23-17-15(12-7-3-5-11-6-4-10-22(17)16(11)12)20-21-18-19-13-8-1-2-9-14(13)24-18/h1-3,5,7-9H,4,6,10H2,(H,19,21)/b20-15-

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Potential Energy
Epot(MMFF94)=84.3139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.403 g/mol  logS: -5.22314  SlogP: 3.40527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00738315  Sterimol/B1: 2.68974  Sterimol/B2: 3.0328  Sterimol/B3: 3.78422
  Sterimol/B4: 6.22667  Sterimol/L: 17.6756 
 
 Surface and Volume Properties
  Accessible surface: 570.811  Positive charged surface: 334.753  Negative charged surface: 236.059  Volume: 300.25
  Hydrophobic surface: 467.351  Hydrophilic surface: 103.46
 
 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.