MMsINC Database Search


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MMsINC code: MMs03801207

Type: Ionized
Formula: C₁₅H₁₁O₂S₃-

SMILES:

s1c(ccc1-c1sccc1)-c1sc(cc1)CCC(=O)[O-]

InChI:

InChI=1/C15H12O2S3/c16-15(17)8-4-10-3-5-13(19-10)14-7-6-12(20-14)11-2-1-9-18-11/h1-3,5-7,9H,4,8H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.141 kcal/mol

Physical Properties
Molecular Weight: 319.449 g/mol	logS: -5.40025	SlogP: 3.88757	Reactive groups: 0

Topological Properties
Globularity: 0.0184216	Sterimol/B1: 2.98721	Sterimol/B2: 2.99514	Sterimol/B3: 3.27572
Sterimol/B4: 5.1056	Sterimol/L: 18.7643

Surface and Volume Properties
Accessible surface: 535.934	Positive charged surface: 233.908	Negative charged surface: 302.027	Volume: 279.25
Hydrophobic surface: 438.27	Hydrophilic surface: 97.664

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:

MMs03801206
PUBCHEM-ZINC06567208