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PUBCHEM-ZINC01121274

 MMsINC code: MMs02774338
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S(=O)(=O)(NCCc1ccccc1)c1ccc(cc1)CCC(=O)NCc1ncccc1
InChI:   InChI=1/C23H25N3O3S/c27-23(25-18-21-8-4-5-16-24-21)14-11-20-9-12-22(13-10-20)30(28,29)26-17-15-19-6-2-1-3-7-19/h1-10,12-13,16,26H,11,14-15,17-18H2,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -3.80443  SlogP: 3.11794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038815  Sterimol/B1: 2.50004  Sterimol/B2: 3.85959  Sterimol/B3: 3.94694
  Sterimol/B4: 9.16377  Sterimol/L: 22.3684 
 
 Surface and Volume Properties
  Accessible surface: 756.236  Positive charged surface: 453.789  Negative charged surface: 302.447  Volume: 404.625
  Hydrophobic surface: 607.485  Hydrophilic surface: 148.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.