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ASINEX-ZINC04092776

 MMsINC code: MMs00302673
Type: Neutral
Formula: C18H24N4O2S
SMILES:   s1cc(nc1Nc1ccc(cc1)C)C(=O)NCCCN1CCOCC1
InChI:   InChI=1/C18H24N4O2S/c1-14-3-5-15(6-4-14)20-18-21-16(13-25-18)17(23)19-7-2-8-22-9-11-24-12-10-22/h3-6,13H,2,7-12H2,1H3,(H,19,23)(H,20,21)

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Potential Energy
Epot(MMFF94)=80.7893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.482 g/mol  logS: -3.64068  SlogP: 2.64722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206094  Sterimol/B1: 3.10808  Sterimol/B2: 3.29175  Sterimol/B3: 3.50109
  Sterimol/B4: 6.53925  Sterimol/L: 21.6201 
 
 Surface and Volume Properties
  Accessible surface: 661.231  Positive charged surface: 468.954  Negative charged surface: 192.278  Volume: 346.25
  Hydrophobic surface: 553.277  Hydrophilic surface: 107.954
 
 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


MMs00302674
ASINEX-ZINC04092776