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CHEMDIV-ZINC06919311

 MMsINC code: MMs01062827
Type: Neutral
Formula: C21H25N3O2S
SMILES:   S(CC(=O)NCCc1ccccc1)c1ncccc1C(=O)NC1CCCC1
InChI:   InChI=1/C21H25N3O2S/c25-19(22-14-12-16-7-2-1-3-8-16)15-27-21-18(11-6-13-23-21)20(26)24-17-9-4-5-10-17/h1-3,6-8,11,13,17H,4-5,9-10,12,14-15H2,(H,22,25)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -4.56339  SlogP: 3.20497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284926  Sterimol/B1: 2.72863  Sterimol/B2: 3.59475  Sterimol/B3: 3.72453
  Sterimol/B4: 8.49783  Sterimol/L: 21.6706 
 
 Surface and Volume Properties
  Accessible surface: 707.242  Positive charged surface: 477.948  Negative charged surface: 229.293  Volume: 378.75
  Hydrophobic surface: 599.902  Hydrophilic surface: 107.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.