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ASINEX-ZINC04902858

 MMsINC code: MMs00399654
Type: Neutral
Formula: C18H19N5O2S
SMILES:   s1cccc1C(=O)N\C(=C\c1n(ccc1)C)\C(=O)NCCc1[nH]cnc1
InChI:   InChI=1/C18H19N5O2S/c1-23-8-2-4-14(23)10-15(22-18(25)16-5-3-9-26-16)17(24)20-7-6-13-11-19-12-21-13/h2-5,8-12H,6-7H2,1H3,(H,19,21)(H,20,24)(H,22,25)/b15-10+

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Potential Energy
Epot(MMFF94)=95.9254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.449 g/mol  logS: -2.92618  SlogP: 2.29867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395586  Sterimol/B1: 2.41947  Sterimol/B2: 2.86187  Sterimol/B3: 3.87127
  Sterimol/B4: 11.8707  Sterimol/L: 16.6624 
 
 Surface and Volume Properties
  Accessible surface: 636.961  Positive charged surface: 399.312  Negative charged surface: 237.65  Volume: 340.875
  Hydrophobic surface: 503.069  Hydrophilic surface: 133.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00399655
ASINEX-ZINC04902858