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CHEMDIV-ZINC00203666

 MMsINC code: MMs00838991
Type: Tautomer
Formula: C18H13N3S
SMILES:   s1cccc1C1n2c(nc3c2cccc3)-c2c(N1)cccc2
InChI:   InChI=1/C18H13N3S/c1-2-7-13-12(6-1)17-20-14-8-3-4-9-15(14)21(17)18(19-13)16-10-5-11-22-16/h1-11,18-19H/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.389 g/mol  logS: -5.78485  SlogP: 4.8327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147191  Sterimol/B1: 2.81809  Sterimol/B2: 3.40744  Sterimol/B3: 4.40038
  Sterimol/B4: 8.32983  Sterimol/L: 13.669 
 
 Surface and Volume Properties
  Accessible surface: 505.805  Positive charged surface: 269.256  Negative charged surface: 236.549  Volume: 283.125
  Hydrophobic surface: 459.74  Hydrophilic surface: 46.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0
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Parent related molecule:


MMs00838990
CHEMDIV-ZINC00203666