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PUBCHEM-ZINC02043441

 MMsINC code: MMs02864063
Type: Neutral
Formula: C20H15N3O4S
SMILES:   S1(=O)(=O)Cc2cc(NCC3=C4C=C(C=CC4=NC3=O)c3ocnc3)ccc2C1
InChI:   InChI=1/C20H15N3O4S/c24-20-17(7-22-15-3-1-13-9-28(25,26)10-14(13)5-15)16-6-12(2-4-18(16)23-20)19-8-21-11-27-19/h1-6,8,11,22H,7,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.423 g/mol  logS: -4.78116  SlogP: 2.9789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738324  Sterimol/B1: 3.28413  Sterimol/B2: 4.92147  Sterimol/B3: 5.65102
  Sterimol/B4: 7.02972  Sterimol/L: 17.2452 
 
 Surface and Volume Properties
  Accessible surface: 636.167  Positive charged surface: 375.256  Negative charged surface: 260.911  Volume: 341.25
  Hydrophobic surface: 388.533  Hydrophilic surface: 247.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.