MMsINC Database Search


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MMsINC code: MMs00059360

Type: Ionized
Formula: C₁₄H₈Cl₂NO₂S-

SMILES:

Clc1cc(ccc1Cl)Cn1c2c(scc2)cc1C(=O)[O-]

InChI:

InChI=1/C14H9Cl2NO2S/c15-9-2-1-8(5-10(9)16)7-17-11-3-4-20-13(11)6-12(17)14(18)19/h1-6H,7H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4491 kcal/mol

Physical Properties
Molecular Weight: 325.195 g/mol	logS: -4.81059	SlogP: 3.6878	Reactive groups: 0

Topological Properties
Globularity: 0.160802	Sterimol/B1: 3.40726	Sterimol/B2: 3.78464	Sterimol/B3: 3.96632
Sterimol/B4: 6.99684	Sterimol/L: 12.7206

Surface and Volume Properties
Accessible surface: 486.368	Positive charged surface: 157.909	Negative charged surface: 328.459	Volume: 264.75
Hydrophobic surface: 400.239	Hydrophilic surface: 86.129

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:

MMs00059359
ASINEX-ZINC00024091