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CHEMDIV-ZINC04787641

 MMsINC code: MMs00954326
Type: Neutral
Formula: C21H27N3O4S2
SMILES:   s1cccc1S(=O)(=O)N1CCC(CC1)C(=O)N1CCN(CC1)c1ccccc1OC
InChI:   InChI=1/C21H27N3O4S2/c1-28-19-6-3-2-5-18(19)22-12-14-23(15-13-22)21(25)17-8-10-24(11-9-17)30(26,27)20-7-4-16-29-20/h2-7,16-17H,8-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.596 g/mol  logS: -3.55986  SlogP: 2.5062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884546  Sterimol/B1: 2.55544  Sterimol/B2: 3.87426  Sterimol/B3: 6.24752
  Sterimol/B4: 7.39795  Sterimol/L: 19.1013 
 
 Surface and Volume Properties
  Accessible surface: 706.479  Positive charged surface: 457.241  Negative charged surface: 249.238  Volume: 407.25
  Hydrophobic surface: 609.652  Hydrophilic surface: 96.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.