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ASINEX-ZINC04938935

 MMsINC code: MMs00406447
Type: Neutral
Formula: C16H14N4O2S
SMILES:   S1c2n(N=C1c1ccccc1OCC)c(nn2)-c1ccoc1C
InChI:   InChI=1/C16H14N4O2S/c1-3-21-13-7-5-4-6-12(13)15-19-20-14(17-18-16(20)23-15)11-8-9-22-10(11)2/h4-9H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.38 g/mol  logS: -6.39085  SlogP: 3.56082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103053  Sterimol/B1: 2.37625  Sterimol/B2: 2.50566  Sterimol/B3: 2.54012
  Sterimol/B4: 8.85532  Sterimol/L: 15.5917 
 
 Surface and Volume Properties
  Accessible surface: 520.644  Positive charged surface: 266.208  Negative charged surface: 254.436  Volume: 294.625
  Hydrophobic surface: 424.18  Hydrophilic surface: 96.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.