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ENAMINE-ZINC06566263

 MMsINC code: MMs01675277
Type: Neutral
Formula: C17H20N4O2S
SMILES:   S(CCNCCO)c1nnc(n1Cc1ccccc1)-c1occc1
InChI:   InChI=1/C17H20N4O2S/c22-10-8-18-9-12-24-17-20-19-16(15-7-4-11-23-15)21(17)13-14-5-2-1-3-6-14/h1-7,11,18,22H,8-10,12-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.439 g/mol  logS: -5.08594  SlogP: 2.5268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035574  Sterimol/B1: 2.13493  Sterimol/B2: 2.33334  Sterimol/B3: 4.62943
  Sterimol/B4: 9.23328  Sterimol/L: 17.9564 
 
 Surface and Volume Properties
  Accessible surface: 616.076  Positive charged surface: 391.356  Negative charged surface: 224.72  Volume: 328.75
  Hydrophobic surface: 478.003  Hydrophilic surface: 138.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01675278
ENAMINE-ZINC06566263