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ENAMINE-ZINC03312563

 MMsINC code: MMs01364870
Type: Neutral
Formula: C21H21N5O5S2
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)c
c1
InChI:   InChI=1/C21H21N5O5S2/c27-20(16-4-8-19(9-5-16)33(30,31)26-14-1-2-15-26)24-17-6-10-18(11-7-17)32(28,29)25-21-22-12-3-13-23-21/h3-13H,1-2,14-15H2,(H,24,27)(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.561 g/mol  logS: -4.98725  SlogP: 2.3142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414631  Sterimol/B1: 2.5551  Sterimol/B2: 3.88416  Sterimol/B3: 4.67979
  Sterimol/B4: 7.87858  Sterimol/L: 20.9276 
 
 Surface and Volume Properties
  Accessible surface: 726.264  Positive charged surface: 429.993  Negative charged surface: 296.271  Volume: 411.375
  Hydrophobic surface: 518.549  Hydrophilic surface: 207.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.