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PUBCHEM-ZINC01113422

 MMsINC code: MMs02772512
Type: Neutral
Formula: C24H31N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C(=O)N)C1CCCCC1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C24H31N3O4S/c1-16-13-17(2)23(18(3)14-16)32(30,31)27(21-7-5-4-6-8-21)15-22(28)26-20-11-9-19(10-12-20)24(25)29/h9-14,21H,4-8,15H2,1-3H3,(H2,25,29)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.595 g/mol  logS: -5.81299  SlogP: 3.67286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887609  Sterimol/B1: 3.06611  Sterimol/B2: 3.53064  Sterimol/B3: 5.16449
  Sterimol/B4: 9.32175  Sterimol/L: 19.5638 
 
 Surface and Volume Properties
  Accessible surface: 719.232  Positive charged surface: 450.655  Negative charged surface: 268.577  Volume: 430.5
  Hydrophobic surface: 548.358  Hydrophilic surface: 170.874
 
 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.