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ASINEX-ZINC04820334

 MMsINC code: MMs00374909
Type: Neutral
Formula: C21H21N3O4S
SMILES:   S1\C(=N\c2ccccc2OC)\N(C)C(=O)C1CC(=O)Nc1cc(ccc1)C(=O)C
InChI:   InChI=1/C21H21N3O4S/c1-13(25)14-7-6-8-15(11-14)22-19(26)12-18-20(27)24(2)21(29-18)23-16-9-4-5-10-17(16)28-3/h4-11,18H,12H2,1-3H3,(H,22,26)/b23-21-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -5.40074  SlogP: 3.4879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997415  Sterimol/B1: 2.58946  Sterimol/B2: 3.74072  Sterimol/B3: 6.42819
  Sterimol/B4: 8.11762  Sterimol/L: 18.0832 
 
 Surface and Volume Properties
  Accessible surface: 697.178  Positive charged surface: 454.529  Negative charged surface: 242.65  Volume: 375.625
  Hydrophobic surface: 548.423  Hydrophilic surface: 148.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.