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IBS-ZINC02368829

 MMsINC code: MMs01845399
Type: Neutral
Formula: C16H18N6O2S
SMILES:   S(CC(=O)Nc1ccc(N(C)C)cc1)c1nnc(n1N)-c1occc1
InChI:   InChI=1/C16H18N6O2S/c1-21(2)12-7-5-11(6-8-12)18-14(23)10-25-16-20-19-15(22(16)17)13-4-3-9-24-13/h3-9H,10,17H2,1-2H3,(H,18,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.426 g/mol  logS: -5.7634  SlogP: 2.0487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108502  Sterimol/B1: 2.23734  Sterimol/B2: 2.52587  Sterimol/B3: 3.35866
  Sterimol/B4: 5.88044  Sterimol/L: 21.9774 
 
 Surface and Volume Properties
  Accessible surface: 625.54  Positive charged surface: 398.967  Negative charged surface: 226.573  Volume: 329
  Hydrophobic surface: 448.984  Hydrophilic surface: 176.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.