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PUBCHEM-ZINC04855865

 MMsINC code: MMs03178831
Type: Neutral
Formula: C20H25N3O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCc1cccnc1)c1ccc(OCC)cc1
InChI:   InChI=1/C20H25N3O4S/c1-2-27-18-5-7-19(8-6-18)28(25,26)23-12-9-17(10-13-23)20(24)22-15-16-4-3-11-21-14-16/h3-8,11,14,17H,2,9-10,12-13,15H2,1H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.503 g/mol  logS: -2.66722  SlogP: 2.4638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103182  Sterimol/B1: 2.21349  Sterimol/B2: 3.65831  Sterimol/B3: 4.77227
  Sterimol/B4: 9.63157  Sterimol/L: 18.3039 
 
 Surface and Volume Properties
  Accessible surface: 679.497  Positive charged surface: 463.143  Negative charged surface: 216.354  Volume: 377.5
  Hydrophobic surface: 532.663  Hydrophilic surface: 146.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.