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PUBCHEM-ZINC02989618

 MMsINC code: MMs02975858
Type: Ionized
Formula: C21H18NO6S2-
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2)C(OCCCC)=O)\C(=O)N(CC(=O)[O-])C1
=S
InChI:   InChI=1/C21H19NO6S2/c1-2-3-10-27-20(26)14-6-4-13(5-7-14)16-9-8-15(28-16)11-17-19(25)22(12-18(23)24)21(29)30-17/h4-9,11H,2-3,10,12H2,1H3,(H,23,24)/p-1/b17-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.508 g/mol  logS: -8.06692  SlogP: 2.8546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121444  Sterimol/B1: 3.01071  Sterimol/B2: 3.09249  Sterimol/B3: 6.03475
  Sterimol/B4: 6.63747  Sterimol/L: 22.7446 
 
 Surface and Volume Properties
  Accessible surface: 720.389  Positive charged surface: 367.615  Negative charged surface: 352.774  Volume: 391.625
  Hydrophobic surface: 446.376  Hydrophilic surface: 274.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02975857
PUBCHEM-ZINC02989618