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PUBCHEM-ZINC00414559

 MMsINC code: MMs02678990
Type: Neutral
Formula: C16H15N3OS
SMILES:   S(C)c1nnc(n1Cc1ccccc1)-c1ccc(O)cc1
InChI:   InChI=1/C16H15N3OS/c1-21-16-18-17-15(13-7-9-14(20)10-8-13)19(16)11-12-5-3-2-4-6-12/h2-10,20H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.382 g/mol  logS: -5.59214  SlogP: 3.6873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135424  Sterimol/B1: 2.51267  Sterimol/B2: 3.37081  Sterimol/B3: 3.84505
  Sterimol/B4: 8.20831  Sterimol/L: 14.6741 
 
 Surface and Volume Properties
  Accessible surface: 514.235  Positive charged surface: 278.609  Negative charged surface: 235.625  Volume: 283
  Hydrophobic surface: 382.763  Hydrophilic surface: 131.472
 
 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.