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CHEMBRIDGE-ZINC02025936

 MMsINC code: MMs00700559
Type: Ionized
Formula: C21H16NO6S2-
SMILES:   S1\C(=C\c2cc(OC)c(OC(=O)c3cc(ccc3)C)cc2)\C(=O)N(CC(=O)[O-])C
1=S
InChI:   InChI=1/C21H17NO6S2/c1-12-4-3-5-14(8-12)20(26)28-15-7-6-13(9-16(15)27-2)10-17-19(25)22(11-18(23)24)21(29)30-17/h3-10H,11H2,1-2H3,(H,23,24)/p-1/b17-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.492 g/mol  logS: -7.1326  SlogP: 2.17392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913011  Sterimol/B1: 3.46097  Sterimol/B2: 4.48946  Sterimol/B3: 4.95998
  Sterimol/B4: 7.28356  Sterimol/L: 19.6524 
 
 Surface and Volume Properties
  Accessible surface: 707.575  Positive charged surface: 366.356  Negative charged surface: 341.22  Volume: 385.375
  Hydrophobic surface: 458.564  Hydrophilic surface: 249.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs00700558
CHEMBRIDGE-ZINC02025936