MMsINC Database Search


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MMsINC code: MMs02287439

Type: Ionized
Formula: C₁₉H₁₇O₅S-

SMILES:

S(=O)(=O)([O-])c1cc(cc2c1OC(=CC2=O)c1ccccc1)C(C)(C)C

InChI:

InChI=1/C19H18O5S/c1-19(2,3)13-9-14-15(20)11-16(12-7-5-4-6-8-12)24-18(14)17(10-13)25(21,22)23/h4-11H,1-3H3,(H,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2865 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -6.68966	SlogP: 3.5044	Reactive groups: 1

Topological Properties
Globularity: 0.0421584	Sterimol/B1: 2.35587	Sterimol/B2: 4.93785	Sterimol/B3: 5.3063
Sterimol/B4: 5.45664	Sterimol/L: 16.4306

Surface and Volume Properties
Accessible surface: 569.564	Positive charged surface: 280.97	Negative charged surface: 288.594	Volume: 320.375
Hydrophobic surface: 383.25	Hydrophilic surface: 186.314

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:

MMs02287438
NCID-ZINC01646822