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ASINEX-ZINC02350593

 MMsINC code: MMs00269856
Type: Neutral
Formula: C18H20N4OS
SMILES:   s1cccc1C(=O)Nc1cc2nc(n(c2cc1)C)CN1CCCC1
InChI:   InChI=1/C18H20N4OS/c1-21-15-7-6-13(19-18(23)16-5-4-10-24-16)11-14(15)20-17(21)12-22-8-2-3-9-22/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=63.0644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.451 g/mol  logS: -3.7309  SlogP: 4.1085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358615  Sterimol/B1: 2.34692  Sterimol/B2: 3.43249  Sterimol/B3: 4.22987
  Sterimol/B4: 6.39389  Sterimol/L: 19.7654 
 
 Surface and Volume Properties
  Accessible surface: 595.259  Positive charged surface: 373.236  Negative charged surface: 222.023  Volume: 325.5
  Hydrophobic surface: 518.06  Hydrophilic surface: 77.199
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00269857
ASINEX-ZINC02350593