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MMsINC code: MMs01582364

Type: Ionized
Formula: C₂₀H₁₆NO₄S₂-

SMILES:

S1\C(=C\c2ccccc2OCc2ccccc2)\C(=O)N(CCC(=O)[O-])C1=S

InChI:

InChI=1/C20H17NO4S2/c22-18(23)10-11-21-19(24)17(27-20(21)26)12-15-8-4-5-9-16(15)25-13-14-6-2-1-3-7-14/h1-9,12H,10-11,13H2,(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)=52.5291 kcal/mol

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -6.19444	SlogP: 2.8732	Reactive groups: 0

Topological Properties
Globularity: 0.0690608	Sterimol/B1: 3.27163	Sterimol/B2: 3.72578	Sterimol/B3: 4.55841
Sterimol/B4: 9.34934	Sterimol/L: 17.8888

Surface and Volume Properties
Accessible surface: 658.951	Positive charged surface: 313.178	Negative charged surface: 345.773	Volume: 357
Hydrophobic surface: 425.429	Hydrophilic surface: 233.522

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:

MMs01582363
ENAMINE-ZINC05070258