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ENAMINE-ZINC03206490

 MMsINC code: MMs01306184
Type: Neutral
Formula: C23H18N4O5S
SMILES:   s1c2N=CN(\N=C\c3ccc(OC(=O)c4cccnc4)cc3)C(=O)c2c(C)c1C(OCC)=O
InChI:   InChI=1/C23H18N4O5S/c1-3-31-23(30)19-14(2)18-20(33-19)25-13-27(21(18)28)26-11-15-6-8-17(9-7-15)32-22(29)16-5-4-10-24-12-16/h4-13H,3H2,1-2H3/b26-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.486 g/mol  logS: -5.83214  SlogP: 3.99712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112606  Sterimol/B1: 3.47478  Sterimol/B2: 3.55084  Sterimol/B3: 4.02125
  Sterimol/B4: 4.61202  Sterimol/L: 26.9103 
 
 Surface and Volume Properties
  Accessible surface: 753.339  Positive charged surface: 457.468  Negative charged surface: 295.871  Volume: 406.875
  Hydrophobic surface: 559.208  Hydrophilic surface: 194.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.