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ENAMINE-ZINC03202903

 MMsINC code: MMs01304931
Type: Neutral
Formula: C21H21N5O5S2
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)c
c1
InChI:   InChI=1/C21H21N5O5S2/c27-20(16-5-3-6-19(15-16)33(30,31)26-13-1-2-14-26)24-17-7-9-18(10-8-17)32(28,29)25-21-22-11-4-12-23-21/h3-12,15H,1-2,13-14H2,(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)=33.7482 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: 0.0432978  Sterimol/B1: 2.50776  Sterimol/B2: 4.15677  Sterimol/B3: 4.23511
  Sterimol/B4: 8.53273  Sterimol/L: 21.3191 
 
 Surface and Volume Properties
  Accessible surface: 722.7  Positive charged surface: 430.775  Negative charged surface: 291.925  Volume: 409.625
  Hydrophobic surface: 515.382  Hydrophilic surface: 207.318
 
 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.