MMsINC Database Search


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MMsINC code: MMs03753758

Type: Ionized
Formula: C₁₅H₉Cl₂O₃S-

SMILES:

Clc1cc(Cl)ccc1C(=O)CSc1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H10Cl2O3S/c16-9-5-6-10(12(17)7-9)13(18)8-21-14-4-2-1-3-11(14)15(19)20/h1-7H,8H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7407 kcal/mol

Physical Properties
Molecular Weight: 340.206 g/mol	logS: -6.20396	SlogP: 3.3319	Reactive groups: 0

Topological Properties
Globularity: 0.161977	Sterimol/B1: 3.26679	Sterimol/B2: 3.3202	Sterimol/B3: 5.69423
Sterimol/B4: 5.99529	Sterimol/L: 13.5549

Surface and Volume Properties
Accessible surface: 521.845	Positive charged surface: 174.961	Negative charged surface: 346.884	Volume: 281.5
Hydrophobic surface: 389.731	Hydrophilic surface: 132.114

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03753757
PUBCHEM-ZINC06473651