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ASINEX-ZINC01354415

 MMsINC code: MMs00243744
Type: Neutral
Formula: C23H25N3O2S2
SMILES:   s1cc(nc1NC1CCCCC1)-c1cc2CCN(S(=O)(=O)c3ccccc3)c2cc1
InChI:   InChI=1/C23H25N3O2S2/c27-30(28,20-9-5-2-6-10-20)26-14-13-18-15-17(11-12-22(18)26)21-16-29-23(25-21)24-19-7-3-1-4-8-19/h2,5-6,9-12,15-16,19H,1,3-4,7-8,13-14H2,(H,24,25)

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Potential Energy
Epot(MMFF94)=71.1435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.604 g/mol  logS: -6.44032  SlogP: 5.30607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466689  Sterimol/B1: 2.2808  Sterimol/B2: 3.10936  Sterimol/B3: 6.09598
  Sterimol/B4: 6.98542  Sterimol/L: 21.1749 
 
 Surface and Volume Properties
  Accessible surface: 710.191  Positive charged surface: 425.817  Negative charged surface: 284.374  Volume: 407.625
  Hydrophobic surface: 620.168  Hydrophilic surface: 90.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.