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MDPI-ZINC03846497

 MMsINC code: MMs02179981
Type: Neutral
Formula: C23H21N3O3S
SMILES:   s1cccc1C(Nc1cc(N)ccc1)CC(=O)C=1C(=O)N(c2c(cccc2)C=1O)C
InChI:   InChI=1/C23H21N3O3S/c1-26-18-9-3-2-8-16(18)22(28)21(23(26)29)19(27)13-17(20-10-5-11-30-20)25-15-7-4-6-14(24)12-15/h2-12,17,25,28H,13,24H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -4.89239  SlogP: 4.4839  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0582974  Sterimol/B1: 3.03071  Sterimol/B2: 4.24547  Sterimol/B3: 4.48346
  Sterimol/B4: 7.7929  Sterimol/L: 17.3508 
 
 Surface and Volume Properties
  Accessible surface: 674.521  Positive charged surface: 408.878  Negative charged surface: 265.644  Volume: 385.5
  Hydrophobic surface: 536.211  Hydrophilic surface: 138.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.