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IBS-ZINC02433626

 MMsINC code: MMs01862705
Type: Ionized
Formula: C18H15NO5S2-2
SMILES:   S1\C(=C\C(=C/c2ccccc2)\C)\C(=O)N(C(CCC(=O)[O-])C(=O)[O-])C1=
S
InChI:   InChI=1/C18H17NO5S2/c1-11(9-12-5-3-2-4-6-12)10-14-16(22)19(18(25)26-14)13(17(23)24)7-8-15(20)21/h2-6,9-10,13H,7-8H2,1H3,(H,20,21)(H,23,24)/p-2/b11-9+,14-10+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.452 g/mol  logS: -5.98389  SlogP: 0.4827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135855  Sterimol/B1: 2.33636  Sterimol/B2: 3.98995  Sterimol/B3: 4.10556
  Sterimol/B4: 8.41747  Sterimol/L: 14.8465 
 
 Surface and Volume Properties
  Accessible surface: 609.285  Positive charged surface: 264.43  Negative charged surface: 344.855  Volume: 340.875
  Hydrophobic surface: 328.261  Hydrophilic surface: 281.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs01862704
IBS-ZINC02433626