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ASINEX-ZINC00877610

 MMsINC code: MMs00204430
Type: Neutral
Formula: C21H19N5O3S
SMILES:   S(CC(=O)Nc1ccc(cc1)C(OC)=O)c1nc2[nH]c3c(cc(cc3C)C)c2nn1
InChI:   InChI=1/C21H19N5O3S/c1-11-8-12(2)17-15(9-11)18-19(23-17)24-21(26-25-18)30-10-16(27)22-14-6-4-13(5-7-14)20(28)29-3/h4-9H,10H2,1-3H3,(H,22,27)(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.481 g/mol  logS: -7.78613  SlogP: 3.64034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00715584  Sterimol/B1: 2.38053  Sterimol/B2: 2.55323  Sterimol/B3: 3.32733
  Sterimol/B4: 7.15517  Sterimol/L: 23.8058 
 
 Surface and Volume Properties
  Accessible surface: 712.211  Positive charged surface: 431.577  Negative charged surface: 274.798  Volume: 379.375
  Hydrophobic surface: 510.653  Hydrophilic surface: 201.558
 
 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.