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PUBCHEM-ZINC02756720

 MMsINC code: MMs02917724
Type: Neutral
Formula: C18H13N3OS
SMILES:   s1nc2c(n1)ccc(C)c2\N=C\c1c2c(ccc1O)cccc2
InChI:   InChI=1/C18H13N3OS/c1-11-6-8-15-18(21-23-20-15)17(11)19-10-14-13-5-3-2-4-12(13)7-9-16(14)22/h2-10,22H,1H3/b19-10+

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Potential Energy
Epot(MMFF94)=111.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.388 g/mol  logS: -5.49577  SlogP: 4.60912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145837  Sterimol/B1: 2.14736  Sterimol/B2: 3.96631  Sterimol/B3: 5.8956
  Sterimol/B4: 7.8341  Sterimol/L: 14.8315 
 
 Surface and Volume Properties
  Accessible surface: 538.808  Positive charged surface: 312.547  Negative charged surface: 215.758  Volume: 294.125
  Hydrophobic surface: 386.805  Hydrophilic surface: 152.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.