MMsINC Database Search


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MMsINC code: MMs02826960

Type: Ionized
Formula: C₂₀H₁₅O₄S-

SMILES:

S(OCc1c2c(c3c(cc2)cccc3)c(c2c1cccc2)C)(=O)(=O)[O-]

InChI:

InChI=1/C20H16O4S/c1-13-15-7-4-5-9-17(15)19(12-24-25(21,22)23)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11H,12H2,1H3,(H,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3389 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -7.81263	SlogP: 4.69782	Reactive groups: 0

Topological Properties
Globularity: 0.0382725	Sterimol/B1: 2.23829	Sterimol/B2: 3.11193	Sterimol/B3: 4.35464
Sterimol/B4: 8.70836	Sterimol/L: 14.6023

Surface and Volume Properties
Accessible surface: 538.957	Positive charged surface: 221.443	Negative charged surface: 289.288	Volume: 315.5
Hydrophobic surface: 413.77	Hydrophilic surface: 125.187

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs02826959
PUBCHEM-ZINC01853337