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MMsINC code: MMs01236915

Type: Ionized
Formula: C₂₀H₁₆NO₄S₂-

SMILES:

S1\C(=C\c2cc(OCc3ccccc3)ccc2)\C(=O)N(CCC(=O)[O-])C1=S

InChI:

InChI=1/C20H17NO4S2/c22-18(23)9-10-21-19(24)17(27-20(21)26)12-15-7-4-8-16(11-15)25-13-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(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)=47.8438 kcal/mol

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

Topological Properties
Globularity: 0.0827127	Sterimol/B1: 2.85215	Sterimol/B2: 4.01809	Sterimol/B3: 5.22096
Sterimol/B4: 9.04167	Sterimol/L: 17.2796

Surface and Volume Properties
Accessible surface: 660.287	Positive charged surface: 309.139	Negative charged surface: 351.148	Volume: 358.5
Hydrophobic surface: 423.223	Hydrophilic surface: 237.064

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

search links for this molecule:

Parent related molecule:

MMs01236914
ENAMINE-ZINC00967016