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PUBCHEM-ZINC06173206

 MMsINC code: MMs03579861
Type: Neutral
Formula: C20H25N3O2S
SMILES:   s1cccc1\C=C/C(=O)Nc1ccc(cc1)C(=O)NCCN(CC)CC
InChI:   InChI=1/C20H25N3O2S/c1-3-23(4-2)14-13-21-20(25)16-7-9-17(10-8-16)22-19(24)12-11-18-6-5-15-26-18/h5-12,15H,3-4,13-14H2,1-2H3,(H,21,25)(H,22,24)/b12-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.505 g/mol  logS: -4.3658  SlogP: 3.4716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294572  Sterimol/B1: 2.95731  Sterimol/B2: 3.1966  Sterimol/B3: 4.04168
  Sterimol/B4: 8.25502  Sterimol/L: 19.2685 
 
 Surface and Volume Properties
  Accessible surface: 691.689  Positive charged surface: 429.125  Negative charged surface: 262.564  Volume: 365.375
  Hydrophobic surface: 575.725  Hydrophilic surface: 115.964
 
 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


MMs03579862
PUBCHEM-ZINC06173206