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MMsINC code: MMs02588288

Type: Ionized
Formula: C₂₀H₁₈NO₄S₂-

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc(cc2)CC)\C(=O)N(CCCC(=O)[O-])C1=S

InChI:

InChI=1/C20H19NO4S2/c1-2-13-5-7-14(8-6-13)16-10-9-15(25-16)12-17-19(24)21(20(26)27-17)11-3-4-18(22)23/h5-10,12H,2-4,11H2,1H3,(H,22,23)/p-1/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4049 kcal/mol

Physical Properties
Molecular Weight: 400.499 g/mol	logS: -7.71382	SlogP: 3.24027	Reactive groups: 0

Topological Properties
Globularity: 0.0406153	Sterimol/B1: 2.33687	Sterimol/B2: 4.62305	Sterimol/B3: 4.72803
Sterimol/B4: 9.53381	Sterimol/L: 16.4134

Surface and Volume Properties
Accessible surface: 664.111	Positive charged surface: 327.599	Negative charged surface: 336.512	Volume: 367.75
Hydrophobic surface: 410.417	Hydrophilic surface: 253.694

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02588287
OTAVA-ZINC05032709