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CHEMDIV-ZINC04732638

 MMsINC code: MMs00945559
Type: Neutral
Formula: C24H28N4O4S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)C(=O)NCCN1CCN(CC1)c1ccc(OC)cc1
InChI:   InChI=1/C24H28N4O4S2/c1-32-22-10-8-21(9-11-22)28-16-14-27(15-17-28)13-12-25-24(29)19-4-6-20(7-5-19)26-34(30,31)23-3-2-18-33-23/h2-11,18,26H,12-17H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.644 g/mol  logS: -4.97672  SlogP: 3.1095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335526  Sterimol/B1: 3.51397  Sterimol/B2: 4.28331  Sterimol/B3: 4.31378
  Sterimol/B4: 5.93033  Sterimol/L: 25.2486 
 
 Surface and Volume Properties
  Accessible surface: 794.439  Positive charged surface: 495.416  Negative charged surface: 299.023  Volume: 452.625
  Hydrophobic surface: 645.531  Hydrophilic surface: 148.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00945560
CHEMDIV-ZINC04732638