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ASINEX-ZINC00795365

 MMsINC code: MMs00167149
Type: Neutral
Formula: C21H21N5O4S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2cc(NC(=O)C(C)C)ccc2)cc1
InChI:   InChI=1/C21H21N5O4S/c1-14(2)19(27)25-17-6-3-5-15(13-17)20(28)24-16-7-9-18(10-8-16)31(29,30)26-21-22-11-4-12-23-21/h3-14H,1-2H3,(H,24,28)(H,25,27)(H,22,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.496 g/mol  logS: -5.1343  SlogP: 3.1242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277274  Sterimol/B1: 3.28124  Sterimol/B2: 4.59379  Sterimol/B3: 5.19916
  Sterimol/B4: 6.23184  Sterimol/L: 21.1955 
 
 Surface and Volume Properties
  Accessible surface: 705.901  Positive charged surface: 427.775  Negative charged surface: 278.125  Volume: 389
  Hydrophobic surface: 484.6  Hydrophilic surface: 221.301
 
 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.