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MMsINC code: MMs02114697

Type: Ionized
Formula: C₁₂H₇Cl₂O₂S₂-

SMILES:

Clc1cccc(Cl)c1CSc1ccsc1C(=O)[O-]

InChI:

InChI=1/C12H8Cl2O2S2/c13-8-2-1-3-9(14)7(8)6-18-10-4-5-17-11(10)12(15)16/h1-5H,6H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2111 kcal/mol

Physical Properties
Molecular Weight: 318.224 g/mol	logS: -5.67928	SlogP: 3.9771	Reactive groups: 0

Topological Properties
Globularity: 0.0502584	Sterimol/B1: 3.27052	Sterimol/B2: 3.41758	Sterimol/B3: 3.77425
Sterimol/B4: 5.45776	Sterimol/L: 13.4438

Surface and Volume Properties
Accessible surface: 471.339	Positive charged surface: 145.417	Negative charged surface: 325.921	Volume: 251.5
Hydrophobic surface: 362.824	Hydrophilic surface: 108.515

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

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Parent related molecule:

MMs02114696
KEYORGANICS-ZINC04002021