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NANOSIN-ZINC01878762

 MMsINC code: MMs02199344
Type: Neutral
Formula: C21H23Cl5O3S
SMILES:   Clc1c(OS(=O)(=O)c2c(cc(cc2C(C)C)C(C)C)C(C)C)c(Cl)c(Cl)c(Cl)c
1Cl
InChI:   InChI=1/C21H23Cl5O3S/c1-9(2)12-7-13(10(3)4)21(14(8-12)11(5)6)30(27,28)29-20-18(25)16(23)15(22)17(24)19(20)26/h7-11H,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.743 g/mol  logS: -11.0398  SlogP: 9.0915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202912  Sterimol/B1: 4.63464  Sterimol/B2: 4.92158  Sterimol/B3: 5.63529
  Sterimol/B4: 6.06813  Sterimol/L: 16.9387 
 
 Surface and Volume Properties
  Accessible surface: 680.21  Positive charged surface: 297.653  Negative charged surface: 382.556  Volume: 428.375
  Hydrophobic surface: 528.938  Hydrophilic surface: 151.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.