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ASINEX-ZINC05002391

 MMsINC code: MMs00431741
Type: Neutral
Formula: C22H26N4O2S
SMILES:   s1cc(nc1NC(=O)CN1CCCCC1)-c1cc2CCN(c2cc1)C(=O)C1CC1
InChI:   InChI=1/C22H26N4O2S/c27-20(13-25-9-2-1-3-10-25)24-22-23-18(14-29-22)16-6-7-19-17(12-16)8-11-26(19)21(28)15-4-5-15/h6-7,12,14-15H,1-5,8-11,13H2,(H,23,24,27)

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Potential Energy
Epot(MMFF94)=97.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.542 g/mol  logS: -4.69439  SlogP: 3.53357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013551  Sterimol/B1: 2.75386  Sterimol/B2: 2.84742  Sterimol/B3: 3.59168
  Sterimol/B4: 6.05385  Sterimol/L: 23.4089 
 
 Surface and Volume Properties
  Accessible surface: 705.726  Positive charged surface: 487.599  Negative charged surface: 218.127  Volume: 394.375
  Hydrophobic surface: 581.425  Hydrophilic surface: 124.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00431742
ASINEX-ZINC05002391