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PUBCHEM-ZINC01281591

MMsINC code: MMs02793118

Type: Neutral
Formula: C20H16N2O3S
SMILES:   s1cc(c2c1N=CN(C(C(OC)=O)C)C2=O)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H16N2O3S/c1-12(20(24)25-2)22-11-21-18-17(19(22)23)16(10-26-18)15-8-7-13-5-3-4-6-14(13)9-15/h3-12H,1-2H3/t12-/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.1439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.425 g/mol  logS: -6.98639  SlogP: 4.2454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770047  Sterimol/B1: 2.19647  Sterimol/B2: 4.52104  Sterimol/B3: 5.56165
  Sterimol/B4: 6.59693  Sterimol/L: 16.8708 
 
 Surface and Volume Properties
  Accessible surface: 597.463  Positive charged surface: 333.983  Negative charged surface: 253.099  Volume: 331.75
  Hydrophobic surface: 503.479  Hydrophilic surface: 93.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.