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CHEMDIV-ZINC06920217

 MMsINC code: MMs01063269
Type: Neutral
Formula: C22H27N3O2S
SMILES:   S(CC1Nc2c(NC1=O)cc(cc2)C(=O)NC(CC)C)Cc1ccccc1C
InChI:   InChI=1/C22H27N3O2S/c1-4-15(3)23-21(26)16-9-10-18-19(11-16)25-22(27)20(24-18)13-28-12-17-8-6-5-7-14(17)2/h5-11,15,20,24H,4,12-13H2,1-3H3,(H,23,26)(H,25,27)/t15-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.543 g/mol  logS: -5.76829  SlogP: 4.45572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428029  Sterimol/B1: 2.51931  Sterimol/B2: 2.56355  Sterimol/B3: 4.72056
  Sterimol/B4: 10.0575  Sterimol/L: 19.6362 
 
 Surface and Volume Properties
  Accessible surface: 695.066  Positive charged surface: 437.495  Negative charged surface: 257.57  Volume: 392
  Hydrophobic surface: 510.153  Hydrophilic surface: 184.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.