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MMsINC code: MMs02056875

Type: Ionized
Formula: C₂₀H₁₈NO₆S-

SMILES:

S(=O)(=O)(N1CCC2(Oc3c(cccc3)C(=O)C2)CC1)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C20H19NO6S/c22-17-13-20(27-18-4-2-1-3-16(17)18)9-11-21(12-10-20)28(25,26)15-7-5-14(6-8-15)19(23)24/h1-8H,9-13H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5878 kcal/mol

Physical Properties
Molecular Weight: 400.431 g/mol	logS: -4.26106	SlogP: 1.2388	Reactive groups: 0

Topological Properties
Globularity: 0.122365	Sterimol/B1: 3.34125	Sterimol/B2: 4.29815	Sterimol/B3: 4.77591
Sterimol/B4: 6.13468	Sterimol/L: 16.3865

Surface and Volume Properties
Accessible surface: 593.228	Positive charged surface: 301.486	Negative charged surface: 291.742	Volume: 350
Hydrophobic surface: 400.186	Hydrophilic surface: 193.042

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:

MMs02056874
IFLAB-ZINC04505680