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PUBCHEM-ZINC02541534

 MMsINC code: MMs02896593
Type: Tautomer
Formula: C14H13N3OS
SMILES:   S(C)c1cc(OC)c(cc1)-c1nc2-c(n1)c[nH]cc2
InChI:   InChI=1/C14H13N3OS/c1-18-13-7-9(19-2)3-4-10(13)14-16-11-5-6-15-8-12(11)17-14/h3-8,15H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.344 g/mol  logS: -4.30388  SlogP: 3.307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00717766  Sterimol/B1: 2.30306  Sterimol/B2: 2.37668  Sterimol/B3: 2.37733
  Sterimol/B4: 7.94243  Sterimol/L: 15.8497 
 
 Surface and Volume Properties
  Accessible surface: 502.113  Positive charged surface: 291.743  Negative charged surface: 204.117  Volume: 254.75
  Hydrophobic surface: 403.301  Hydrophilic surface: 98.812
 
 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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Parent related molecule:


MMs02896592
PUBCHEM-ZINC02541534