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NCID-ZINC01617793

 MMsINC code: MMs02266806
Type: Neutral
Formula: C22H25NO4S2
SMILES:   S(C)C1=CC=C2C(=CC1=S)C(NC(=O)C)CCc1c2c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C22H25NO4S2/c1-12(24)23-16-8-6-13-10-17(25-2)21(26-3)22(27-4)20(13)14-7-9-19(29-5)18(28)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.577 g/mol  logS: -6.40269  SlogP: 4.10347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232149  Sterimol/B1: 2.36411  Sterimol/B2: 2.71032  Sterimol/B3: 6.42541
  Sterimol/B4: 10.5797  Sterimol/L: 15.6891 
 
 Surface and Volume Properties
  Accessible surface: 664.16  Positive charged surface: 453.319  Negative charged surface: 210.841  Volume: 398.25
  Hydrophobic surface: 517.022  Hydrophilic surface: 147.138
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.