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OTAVA-ZINC01968837

 MMsINC code: MMs02574305
Type: Neutral
Formula: C16H16BrN3OS
SMILES:   Brc1ccc(cc1)COc1ccc(cc1)\C=N\N=C(\S)/NC
InChI:   InChI=1/C16H16BrN3OS/c1-18-16(22)20-19-10-12-4-8-15(9-5-12)21-11-13-2-6-14(17)7-3-13/h2-10H,11H2,1H3,(H2,18,20,22)/b19-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.294 g/mol  logS: -5.81811  SlogP: 4.1336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267674  Sterimol/B1: 2.84739  Sterimol/B2: 3.61858  Sterimol/B3: 3.61866
  Sterimol/B4: 6.25343  Sterimol/L: 22.0141 
 
 Surface and Volume Properties
  Accessible surface: 628.978  Positive charged surface: 326.616  Negative charged surface: 302.363  Volume: 321.5
  Hydrophobic surface: 497.203  Hydrophilic surface: 131.775
 
 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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Ions/Tautomers related molecules: no related molecules available.