MMsINC Database Search


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MMsINC code: MMs02384032

Type: Ionized
Formula: C₁₄H₁₀Cl₂NO₄S-

SMILES:

Clc1cc(ccc1Cl)CS(=O)(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H11Cl2NO4S/c15-12-6-1-9(7-13(12)16)8-22(20,21)17-11-4-2-10(3-5-11)14(18)19/h1-7,17H,8H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5743 kcal/mol

Physical Properties
Molecular Weight: 359.209 g/mol	logS: -4.68919	SlogP: 2.5652	Reactive groups: 0

Topological Properties
Globularity: 0.0786213	Sterimol/B1: 3.25604	Sterimol/B2: 3.35621	Sterimol/B3: 4.3593
Sterimol/B4: 4.97207	Sterimol/L: 16.6324

Surface and Volume Properties
Accessible surface: 539.543	Positive charged surface: 188.286	Negative charged surface: 351.258	Volume: 286.375
Hydrophobic surface: 372.734	Hydrophilic surface: 166.809

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02384031
NCID-ZINC04362868