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NIH-ZINC06578187

 MMsINC code: MMs02542579
Type: Neutral
Formula: C23H28N4O4S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(=O)N1CCN(CC1)C)c1cc2CCC(=O)Nc2cc1
InChI:   InChI=1/C23H28N4O4S/c1-26-11-13-27(14-12-26)23(29)21(15-17-5-3-2-4-6-17)25-32(30,31)19-8-9-20-18(16-19)7-10-22(28)24-20/h2-6,8-9,16,21,25H,7,10-15H2,1H3,(H,24,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.567 g/mol  logS: -3.43342  SlogP: 1.23484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300168  Sterimol/B1: 3.64874  Sterimol/B2: 3.90771  Sterimol/B3: 5.83613
  Sterimol/B4: 9.54108  Sterimol/L: 14.9647 
 
 Surface and Volume Properties
  Accessible surface: 671.402  Positive charged surface: 450.281  Negative charged surface: 221.121  Volume: 417.5
  Hydrophobic surface: 521.625  Hydrophilic surface: 149.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02542580
NIH-ZINC06578187