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CHEMDIV-ZINC06806356

 MMsINC code: MMs01033691
Type: Neutral
Formula: C22H32N4O2S
SMILES:   s1c2cc(ccc2nc1N1CCOCC1)C(=O)NCCCN1C(CCCC1C)C
InChI:   InChI=1/C22H32N4O2S/c1-16-5-3-6-17(2)26(16)10-4-9-23-21(27)18-7-8-19-20(15-18)29-22(24-19)25-11-13-28-14-12-25/h7-8,15-17H,3-6,9-14H2,1-2H3,(H,23,27)/t16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=122.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.59 g/mol  logS: -4.54498  SlogP: 3.5157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227472  Sterimol/B1: 2.36613  Sterimol/B2: 2.45567  Sterimol/B3: 5.18793
  Sterimol/B4: 6.53618  Sterimol/L: 22.3655 
 
 Surface and Volume Properties
  Accessible surface: 731.62  Positive charged surface: 533.945  Negative charged surface: 197.676  Volume: 408.125
  Hydrophobic surface: 601.935  Hydrophilic surface: 129.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01033692
CHEMDIV-ZINC06806356