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ENAMINE-ZINC06553635

 MMsINC code: MMs01673271
Type: Neutral
Formula: C18H19N5O2S
SMILES:   s1c2c(nc1NC(=O)CN1C=Nc3c(cccc3)C1=O)CCN(C2)CC
InChI:   InChI=1/C18H19N5O2S/c1-2-22-8-7-14-15(9-22)26-18(20-14)21-16(24)10-23-11-19-13-6-4-3-5-12(13)17(23)25/h3-6,11H,2,7-10H2,1H3,(H,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.449 g/mol  logS: -4.13791  SlogP: 2.54177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440188  Sterimol/B1: 3.09278  Sterimol/B2: 4.12022  Sterimol/B3: 4.67559
  Sterimol/B4: 4.74029  Sterimol/L: 19.6099 
 
 Surface and Volume Properties
  Accessible surface: 624.15  Positive charged surface: 421.435  Negative charged surface: 202.715  Volume: 335
  Hydrophobic surface: 466.124  Hydrophilic surface: 158.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01673272
ENAMINE-ZINC06553635