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NIH-ZINC04399685

 MMsINC code: MMs02535250
Type: Neutral
Formula: C24H33N5O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)-c1nc(on1)C1CCN(CC1)C(=O)NC1CCCC
C1
InChI:   InChI=1/C24H33N5O4S/c30-24(25-20-6-2-1-3-7-20)28-16-12-19(13-17-28)23-26-22(27-33-23)18-8-10-21(11-9-18)34(31,32)29-14-4-5-15-29/h8-11,19-20H,1-7,12-17H2,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.625 g/mol  logS: -5.49058  SlogP: 3.7428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274448  Sterimol/B1: 2.79781  Sterimol/B2: 3.53749  Sterimol/B3: 4.75983
  Sterimol/B4: 6.13013  Sterimol/L: 25.0836 
 
 Surface and Volume Properties
  Accessible surface: 797.552  Positive charged surface: 561.666  Negative charged surface: 235.886  Volume: 453.25
  Hydrophobic surface: 662.82  Hydrophilic surface: 134.732
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.