MMsINC Database Search


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MMsINC code: MMs02240429

Type: Neutral
Formula: C₂₁H₂₂NO₆S+

SMILES:

S(Oc1cc2Cc3c([n+](cc4cc(OC)c(OC)cc34)C)-c2cc1OC)(=O)(=O)C

InChI:

InChI=1/C21H22NO6S/c1-22-11-13-8-17(25-2)18(26-3)9-14(13)16-6-12-7-20(28-29(5,23)24)19(27-4)10-15(12)21(16)22/h7-11H,6H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.812 kcal/mol

Physical Properties
Molecular Weight: 416.474 g/mol	logS: -4.85146	SlogP: 2.95887	Reactive groups: 0

Topological Properties
Globularity: 0.0252519	Sterimol/B1: 2.34997	Sterimol/B2: 2.97178	Sterimol/B3: 3.29138
Sterimol/B4: 9.18462	Sterimol/L: 18.41

Surface and Volume Properties
Accessible surface: 643.257	Positive charged surface: 467.906	Negative charged surface: 159.492	Volume: 367.625
Hydrophobic surface: 502.962	Hydrophilic surface: 140.295

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
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.