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CHEMBRIDGE-ZINC00458757

 MMsINC code: MMs00622138
Type: Tautomer
Formula: C15H13N3S
SMILES:   S=C(Nc1ccc(cc1)C)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C15H13N3S/c1-10-6-8-11(9-7-10)16-15(19)14-17-12-4-2-3-5-13(12)18-14/h2-9H,1H3,(H,16,19)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.356 g/mol  logS: -5.31527  SlogP: 3.65892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168077  Sterimol/B1: 2.64125  Sterimol/B2: 3.15787  Sterimol/B3: 4.10872
  Sterimol/B4: 4.15468  Sterimol/L: 16.892 
 
 Surface and Volume Properties
  Accessible surface: 502.851  Positive charged surface: 272.042  Negative charged surface: 230.809  Volume: 256
  Hydrophobic surface: 395.933  Hydrophilic surface: 106.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00622137
CHEMBRIDGE-ZINC00458757