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PUBCHEM-ZINC02541534

 MMsINC code: MMs02896592
Type: Neutral
Formula: C14H13N3OS
SMILES:   S(C)c1cc(OC)c(cc1)-c1[nH]c2c(n1)cncc2
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/h3-8H,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.344 g/mol  logS: -4.30388  SlogP: 3.3554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00779751  Sterimol/B1: 2.31343  Sterimol/B2: 2.37707  Sterimol/B3: 2.37736
  Sterimol/B4: 7.78411  Sterimol/L: 15.9403 
 
 Surface and Volume Properties
  Accessible surface: 496.931  Positive charged surface: 338.542  Negative charged surface: 158.389  Volume: 254.5
  Hydrophobic surface: 406.636  Hydrophilic surface: 90.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02896593
PUBCHEM-ZINC02541534