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ENAMINE-ZINC03339910

 MMsINC code: MMs01382489
Type: Neutral
Formula: C18H18N2O7S2
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(OCCN1S(=O)(=O)c2c(cccc2)C1=O)=O
InChI:   InChI=1/C18H18N2O7S2/c1-19(2)28(23,24)14-9-7-13(8-10-14)18(22)27-12-11-20-17(21)15-5-3-4-6-16(15)29(20,25)26/h3-10H,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.481 g/mol  logS: -3.9161  SlogP: 0.9384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837603  Sterimol/B1: 3.5869  Sterimol/B2: 4.04523  Sterimol/B3: 4.05717
  Sterimol/B4: 8.21439  Sterimol/L: 15.9428 
 
 Surface and Volume Properties
  Accessible surface: 651.209  Positive charged surface: 376.184  Negative charged surface: 275.025  Volume: 361.5
  Hydrophobic surface: 478.429  Hydrophilic surface: 172.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.