MMsINC Database Search


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MMsINC code: MMs02275516

Type: Ionized
Formula: C₁₄H₉O₃S-

SMILES:

S1c2c(Oc3c1cccc3)c(ccc2)CC(=O)[O-]

InChI:

InChI=1/C14H10O3S/c15-13(16)8-9-4-3-7-12-14(9)17-10-5-1-2-6-11(10)18-12/h1-7H,8H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2563 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -4.4747	SlogP: 2.23587	Reactive groups: 0

Topological Properties
Globularity: 0.0411903	Sterimol/B1: 2.94475	Sterimol/B2: 3.50159	Sterimol/B3: 4.02589
Sterimol/B4: 6.06423	Sterimol/L: 12.3708

Surface and Volume Properties
Accessible surface: 433.313	Positive charged surface: 206.767	Negative charged surface: 226.546	Volume: 228.625
Hydrophobic surface: 322.365	Hydrophilic surface: 110.948

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02275515
NCID-ZINC01630249