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CHEMDIV-ZINC04787643

 MMsINC code: MMs00954327
Type: Neutral
Formula: C21H27N3O4S2
SMILES:   s1cccc1S(=O)(=O)N1CCC(CC1)C(=O)N1CCN(CC1)c1cc(OC)ccc1
InChI:   InChI=1/C21H27N3O4S2/c1-28-19-5-2-4-18(16-19)22-11-13-23(14-12-22)21(25)17-7-9-24(10-8-17)30(26,27)20-6-3-15-29-20/h2-6,15-17H,7-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.218 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: 0.0409176  Sterimol/B1: 3.6147  Sterimol/B2: 3.86366  Sterimol/B3: 4.37484
  Sterimol/B4: 5.60788  Sterimol/L: 21.6271 
 
 Surface and Volume Properties
  Accessible surface: 702.368  Positive charged surface: 450.58  Negative charged surface: 251.788  Volume: 403.375
  Hydrophobic surface: 599.399  Hydrophilic surface: 102.969
 
 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.