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PUBCHEM-ZINC00835559

 MMsINC code: MMs02739209
Type: Neutral
Formula: C25H27N3O5S2
SMILES:   S(=O)(=O)(N1CCN(S(=O)(=O)c2ccccc2)CC1C(=O)NCc1ccc(cc1)C)c1cc
ccc1
InChI:   InChI=1/C25H27N3O5S2/c1-20-12-14-21(15-13-20)18-26-25(29)24-19-27(34(30,31)22-8-4-2-5-9-22)16-17-28(24)35(32,33)23-10-6-3-7-11-23/h2-15,24H,16-19H2,1H3,(H,26,29)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.639 g/mol  logS: -5.56957  SlogP: 2.64162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117951  Sterimol/B1: 4.04093  Sterimol/B2: 5.34226  Sterimol/B3: 7.31537
  Sterimol/B4: 8.27462  Sterimol/L: 16.715 
 
 Surface and Volume Properties
  Accessible surface: 756.115  Positive charged surface: 421.529  Negative charged surface: 334.586  Volume: 458.5
  Hydrophobic surface: 631.327  Hydrophilic surface: 124.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.