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ENAMINE-ZINC02725753

 MMsINC code: MMs01286410
Type: Neutral
Formula: C20H17N5O3S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)Cc2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C20H17N5O3S/c26-19(12-14-13-23-18-5-2-1-4-17(14)18)24-15-6-8-16(9-7-15)29(27,28)25-20-21-10-3-11-22-20/h1-11,13,23H,12H2,(H,24,26)(H,21,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.454 g/mol  logS: -4.87268  SlogP: 2.93987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06941  Sterimol/B1: 2.50258  Sterimol/B2: 4.43271  Sterimol/B3: 5.26039
  Sterimol/B4: 6.04293  Sterimol/L: 19.3489 
 
 Surface and Volume Properties
  Accessible surface: 653.78  Positive charged surface: 391.596  Negative charged surface: 257.539  Volume: 354.75
  Hydrophobic surface: 456.931  Hydrophilic surface: 196.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.