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CHEMDIV-ZINC03042928

 MMsINC code: MMs00907240
Type: Neutral
Formula: C21H25N3O2S
SMILES:   S1CC(=O)Nc2cc(ccc12)C(=O)NCCCN(CC)c1cc(ccc1)C
InChI:   InChI=1/C21H25N3O2S/c1-3-24(17-7-4-6-15(2)12-17)11-5-10-22-21(26)16-8-9-19-18(13-16)23-20(25)14-27-19/h4,6-9,12-13H,3,5,10-11,14H2,1-2H3,(H,22,26)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -5.62799  SlogP: 3.68562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493344  Sterimol/B1: 2.14084  Sterimol/B2: 3.38408  Sterimol/B3: 4.71109
  Sterimol/B4: 7.73047  Sterimol/L: 20.6018 
 
 Surface and Volume Properties
  Accessible surface: 678.343  Positive charged surface: 421.506  Negative charged surface: 256.837  Volume: 374.875
  Hydrophobic surface: 489.69  Hydrophilic surface: 188.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.