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OTAVA-ZINC01903363

 MMsINC code: MMs02565266
Type: Neutral
Formula: C21H22N4O5S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)CCCOc2ccccc2OC)cc1
InChI:   InChI=1/C21H22N4O5S/c1-29-18-6-2-3-7-19(18)30-15-4-8-20(26)24-16-9-11-17(12-10-16)31(27,28)25-21-22-13-5-14-23-21/h2-3,5-7,9-14H,4,8,15H2,1H3,(H,24,26)(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.496 g/mol  logS: -4.7322  SlogP: 3.0837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165324  Sterimol/B1: 2.7965  Sterimol/B2: 3.34502  Sterimol/B3: 4.02047
  Sterimol/B4: 7.44892  Sterimol/L: 22.6211 
 
 Surface and Volume Properties
  Accessible surface: 735.209  Positive charged surface: 486.932  Negative charged surface: 248.277  Volume: 393.25
  Hydrophobic surface: 564.485  Hydrophilic surface: 170.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.