MMsINC Database Search


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MMsINC code: MMs00902894

Type: Ionized
Formula: C₁₈H₁₈NO₆S-

SMILES:

S(CC(=O)Nc1cc(OC)c(OC)c(OC)c1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H19NO6S/c1-23-13-8-11(9-14(24-2)17(13)25-3)19-16(20)10-26-15-7-5-4-6-12(15)18(21)22/h4-9H,10H2,1-3H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9218 kcal/mol

Physical Properties
Molecular Weight: 376.409 g/mol	logS: -4.7837	SlogP: 1.8067	Reactive groups: 0

Topological Properties
Globularity: 0.257276	Sterimol/B1: 2.04476	Sterimol/B2: 4.35492	Sterimol/B3: 5.09427
Sterimol/B4: 9.33168	Sterimol/L: 13.4793

Surface and Volume Properties
Accessible surface: 603.159	Positive charged surface: 401.385	Negative charged surface: 201.774	Volume: 337.25
Hydrophobic surface: 461.373	Hydrophilic surface: 141.786

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00902893
CHEMDIV-ZINC03021327