MMsINC Database Search


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MMsINC code: MMs03507072

Type: Ionized
Formula: C₁₈H₁₃O₄S-

SMILES:

S(OC(C)c1cc2c3c4c(cc2)cccc4ccc3c1)(=O)(=O)[O-]

InChI:

InChI=1/C18H14O4S/c1-11(22-23(19,20)21)16-9-14-7-5-12-3-2-4-13-6-8-15(10-16)18(14)17(12)13/h2-11H,1H3,(H,19,20,21)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.503 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -7.11742	SlogP: 4.2173	Reactive groups: 0

Topological Properties
Globularity: 0.0645195	Sterimol/B1: 2.05566	Sterimol/B2: 4.63571	Sterimol/B3: 5.21745
Sterimol/B4: 5.98951	Sterimol/L: 15.7819

Surface and Volume Properties
Accessible surface: 523.85	Positive charged surface: 218.445	Negative charged surface: 271.833	Volume: 284
Hydrophobic surface: 384.553	Hydrophilic surface: 139.297

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

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:

MMs03507071
PUBCHEM-ZINC06037078