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OTAVA-ZINC06148530

 MMsINC code: MMs02607895
Type: Neutral
Formula: C24H30N2O4S
SMILES:   S1(=O)(=O)CC(CC(=O)NCCc2ccccc2)C(C1)CC(=O)NCCc1ccccc1
InChI:   InChI=1/C24H30N2O4S/c27-23(25-13-11-19-7-3-1-4-8-19)15-21-17-31(29,30)18-22(21)16-24(28)26-14-12-20-9-5-2-6-10-20/h1-10,21-22H,11-18H2,(H,25,27)(H,26,28)/t21-,22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.58 g/mol  logS: -3.77093  SlogP: 2.14514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330265  Sterimol/B1: 2.51551  Sterimol/B2: 3.43908  Sterimol/B3: 3.6837
  Sterimol/B4: 9.04336  Sterimol/L: 24.3819 
 
 Surface and Volume Properties
  Accessible surface: 781.59  Positive charged surface: 476.789  Negative charged surface: 304.801  Volume: 424.375
  Hydrophobic surface: 625.648  Hydrophilic surface: 155.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.