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ASINEX-ZINC04817989

 MMsINC code: MMs00373939
Type: Neutral
Formula: C19H19N5O4S
SMILES:   S\1\C(=C/C(OC)=O)\C(=O)N(CC)/C/1=N/c1nc[nH]c1C(=O)Nc1ccc(cc1
)C
InChI:   InChI=1/C19H19N5O4S/c1-4-24-18(27)13(9-14(25)28-3)29-19(24)23-16-15(20-10-21-16)17(26)22-12-7-5-11(2)6-8-12/h5-10H,4H2,1-3H3,(H,20,21)(H,22,26)/b13-9+,23-19-

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Potential Energy
Epot(MMFF94)=71.7075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.458 g/mol  logS: -5.38309  SlogP: 2.61012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157596  Sterimol/B1: 2.05541  Sterimol/B2: 2.4397  Sterimol/B3: 3.90902
  Sterimol/B4: 9.05231  Sterimol/L: 21.7096 
 
 Surface and Volume Properties
  Accessible surface: 686.778  Positive charged surface: 471.476  Negative charged surface: 215.302  Volume: 367.25
  Hydrophobic surface: 501.168  Hydrophilic surface: 185.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: no related molecules available.