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ENAMINE-ZINC01465821

 MMsINC code: MMs01241223
Type: Tautomer
Formula: C17H14N2O3S
SMILES:   s1c2CCCCc2c2c1ncnc2Oc1cc(ccc1)C(O)=O
InChI:   InChI=1/C17H14N2O3S/c20-17(21)10-4-3-5-11(8-10)22-15-14-12-6-1-2-7-13(12)23-16(14)19-9-18-15/h3-5,8-9H,1-2,6-7H2,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.376 g/mol  logS: -5.70485  SlogP: 4.06054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103756  Sterimol/B1: 2.38948  Sterimol/B2: 3.09768  Sterimol/B3: 6.14196
  Sterimol/B4: 6.75745  Sterimol/L: 15.2589 
 
 Surface and Volume Properties
  Accessible surface: 541.993  Positive charged surface: 342.387  Negative charged surface: 195.4  Volume: 288.75
  Hydrophobic surface: 377.286  Hydrophilic surface: 164.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Parent related molecule:


MMs01241222
ENAMINE-ZINC01465821