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PUBCHEM-ZINC03064196

 MMsINC code: MMs02988484
Type: Neutral
Formula: C21H21N3O2S
SMILES:   S\1c2c(NC(=O)/C/1=C\c1ccccc1)cc(cc2)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C21H21N3O2S/c1-23-9-11-24(12-10-23)21(26)16-7-8-18-17(14-16)22-20(25)19(27-18)13-15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,22,25)/b19-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -4.58764  SlogP: 3.1595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498816  Sterimol/B1: 2.93247  Sterimol/B2: 4.09421  Sterimol/B3: 4.83024
  Sterimol/B4: 5.70957  Sterimol/L: 19.4184 
 
 Surface and Volume Properties
  Accessible surface: 632.383  Positive charged surface: 418.946  Negative charged surface: 213.437  Volume: 356.125
  Hydrophobic surface: 512.14  Hydrophilic surface: 120.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02988485
PUBCHEM-ZINC03064196