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CHEMBRIDGE-ZINC01018961

 MMsINC code: MMs00652172
Type: Tautomer
Formula: C23H20N2O3S
SMILES:   s1ccnc1N1C(C(C(=O)c2ccccc2)C(=O)C1=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H20N2O3S/c1-14(2)15-8-10-16(11-9-15)19-18(20(26)17-6-4-3-5-7-17)21(27)22(28)25(19)23-24-12-13-29-23/h3-14,18-19H,1-2H3/t18-,19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.49 g/mol  logS: -6.56053  SlogP: 4.5181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201635  Sterimol/B1: 3.15362  Sterimol/B2: 3.61234  Sterimol/B3: 5.03937
  Sterimol/B4: 8.88686  Sterimol/L: 14.7495 
 
 Surface and Volume Properties
  Accessible surface: 609.635  Positive charged surface: 358.321  Negative charged surface: 251.314  Volume: 377
  Hydrophobic surface: 455.217  Hydrophilic surface: 154.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00652171
CHEMBRIDGE-ZINC01018961