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CHEMDIV-ZINC06919016

 MMsINC code: MMs01062637
Type: Neutral
Formula: C21H25N3O2S
SMILES:   S(CC1Nc2c(NC1=O)cc(cc2)C(=O)NCCC)Cc1ccccc1C
InChI:   InChI=1/C21H25N3O2S/c1-3-10-22-20(25)15-8-9-17-18(11-15)24-21(26)19(23-17)13-27-12-16-7-5-4-6-14(16)2/h4-9,11,19,23H,3,10,12-13H2,1-2H3,(H,22,25)(H,24,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -5.44108  SlogP: 4.06722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368839  Sterimol/B1: 2.88504  Sterimol/B2: 3.12522  Sterimol/B3: 4.03071
  Sterimol/B4: 9.42539  Sterimol/L: 20.084 
 
 Surface and Volume Properties
  Accessible surface: 679.462  Positive charged surface: 430.813  Negative charged surface: 248.649  Volume: 373.75
  Hydrophobic surface: 502.641  Hydrophilic surface: 176.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.