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CHEMDIV-ZINC04969266

 MMsINC code: MMs00975092
Type: Neutral
Formula: C23H21N3O3S
SMILES:   s1cccc1CNC(=O)c1cc(N2C3(Oc4c(C(NC2=O)C3)cccc4)C)ccc1
InChI:   InChI=1/C23H21N3O3S/c1-23-13-19(18-9-2-3-10-20(18)29-23)25-22(28)26(23)16-7-4-6-15(12-16)21(27)24-14-17-8-5-11-30-17/h2-12,19H,13-14H2,1H3,(H,24,27)(H,25,28)/t19-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -5.7438  SlogP: 4.8096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563603  Sterimol/B1: 2.37913  Sterimol/B2: 3.17829  Sterimol/B3: 5.94965
  Sterimol/B4: 6.28009  Sterimol/L: 20.0903 
 
 Surface and Volume Properties
  Accessible surface: 668.454  Positive charged surface: 367.317  Negative charged surface: 301.137  Volume: 385
  Hydrophobic surface: 540.131  Hydrophilic surface: 128.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.