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ENAMINE-ZINC02616821

 MMsINC code: MMs01252948
Type: Neutral
Formula: C23H15N3O3S
SMILES:   s1c2c(nc1COC(=O)C1=NN(C(=O)c3c1cccc3)c1ccccc1)cccc2
InChI:   InChI=1/C23H15N3O3S/c27-22-17-11-5-4-10-16(17)21(25-26(22)15-8-2-1-3-9-15)23(28)29-14-20-24-18-12-6-7-13-19(18)30-20/h1-13H,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.457 g/mol  logS: -6.60232  SlogP: 4.6706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481495  Sterimol/B1: 2.53006  Sterimol/B2: 3.87951  Sterimol/B3: 4.03024
  Sterimol/B4: 11.0151  Sterimol/L: 17.8828 
 
 Surface and Volume Properties
  Accessible surface: 680.03  Positive charged surface: 357.544  Negative charged surface: 322.486  Volume: 370.25
  Hydrophobic surface: 578.218  Hydrophilic surface: 101.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.