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PUBCHEM-ZINC01324247

 MMsINC code: MMs02796882
Type: Neutral
Formula: C21H18N4O4S
SMILES:   S(=O)(=O)(Nc1cccnc1Oc1c2c(CCC2)c(cc1)C)c1c2nonc2ccc1
InChI:   InChI=1/C21H18N4O4S/c1-13-10-11-18(15-6-2-5-14(13)15)28-21-17(8-4-12-22-21)25-30(26,27)19-9-3-7-16-20(19)24-29-23-16/h3-4,7-12,25H,2,5-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.465 g/mol  logS: -5.85869  SlogP: 4.00796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143072  Sterimol/B1: 2.61173  Sterimol/B2: 4.53572  Sterimol/B3: 5.13389
  Sterimol/B4: 6.80645  Sterimol/L: 15.0364 
 
 Surface and Volume Properties
  Accessible surface: 629.845  Positive charged surface: 372.344  Negative charged surface: 257.501  Volume: 363.125
  Hydrophobic surface: 487.998  Hydrophilic surface: 141.847
 
 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.