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IBS-ZINC06664720

 MMsINC code: MMs01963852
Type: Tautomer
Formula: C20H18N2O5S
SMILES:   S1(=O)(=O)CC(N2C(C(C(=O)c3ccccc3)C(=O)C2=O)c2cccnc2)CC1
InChI:   InChI=1/C20H18N2O5S/c23-18(13-5-2-1-3-6-13)16-17(14-7-4-9-21-11-14)22(20(25)19(16)24)15-8-10-28(26,27)12-15/h1-7,9,11,15-17H,8,10,12H2/t15-,16+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.439 g/mol  logS: -2.96458  SlogP: 1.3157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118646  Sterimol/B1: 3.61545  Sterimol/B2: 3.83473  Sterimol/B3: 3.95841
  Sterimol/B4: 7.39009  Sterimol/L: 16.5118 
 
 Surface and Volume Properties
  Accessible surface: 605.665  Positive charged surface: 309.369  Negative charged surface: 296.296  Volume: 346.625
  Hydrophobic surface: 427.47  Hydrophilic surface: 178.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01963851
IBS-ZINC06664720