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ENAMINE-ZINC05268125

 MMsINC code: MMs01606061
Type: Neutral
Formula: C18H19N5O4S
SMILES:   S(=O)(=O)(N(CC(=O)NNC(=O)c1n[nH]c2c1cccc2)C)c1ccc(cc1)C
InChI:   InChI=1/C18H19N5O4S/c1-12-7-9-13(10-8-12)28(26,27)23(2)11-16(24)20-22-18(25)17-14-5-3-4-6-15(14)19-21-17/h3-10H,11H2,1-2H3,(H,19,21)(H,20,24)(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.447 g/mol  logS: -4.43296  SlogP: 0.95302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544119  Sterimol/B1: 2.05087  Sterimol/B2: 3.81836  Sterimol/B3: 3.85461
  Sterimol/B4: 9.55189  Sterimol/L: 17.6805 
 
 Surface and Volume Properties
  Accessible surface: 648.816  Positive charged surface: 376.658  Negative charged surface: 266.047  Volume: 350.5
  Hydrophobic surface: 444.207  Hydrophilic surface: 204.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.