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IFLAB-ZINC05043029

 MMsINC code: MMs02069736
Type: Neutral
Formula: C22H23N3O2S
SMILES:   S1\C(=C/c2ccc(OCc3ccccc3)cc2)\C(=O)N=C1N1CCN(CC1)C
InChI:   InChI=1/C22H23N3O2S/c1-24-11-13-25(14-12-24)22-23-21(26)20(28-22)15-17-7-9-19(10-8-17)27-16-18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3/b20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -4.94445  SlogP: 3.7497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241438  Sterimol/B1: 2.7574  Sterimol/B2: 3.02412  Sterimol/B3: 4.04771
  Sterimol/B4: 6.45342  Sterimol/L: 22.8098 
 
 Surface and Volume Properties
  Accessible surface: 694.333  Positive charged surface: 461.404  Negative charged surface: 232.929  Volume: 378.875
  Hydrophobic surface: 585.239  Hydrophilic surface: 109.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02069737
IFLAB-ZINC05043029