MMsINC Database Search


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MMsINC code: MMs01014751

Type: Ionized
Formula: C₁₆H₁₁ClNO₄S-

SMILES:

Clc1ccc(S(=O)(=O)c2c3c(n(C)c2C(=O)[O-])cccc3)cc1

InChI:

InChI=1/C16H12ClNO4S/c1-18-13-5-3-2-4-12(13)15(14(18)16(19)20)23(21,22)11-8-6-10(17)7-9-11/h2-9H,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5677 kcal/mol

Physical Properties
Molecular Weight: 348.786 g/mol	logS: -4.6504	SlogP: 2.3872	Reactive groups: 0

Topological Properties
Globularity: 0.148426	Sterimol/B1: 2.92724	Sterimol/B2: 3.55353	Sterimol/B3: 5.33379
Sterimol/B4: 7.63008	Sterimol/L: 14.2607

Surface and Volume Properties
Accessible surface: 520.051	Positive charged surface: 216.964	Negative charged surface: 298.969	Volume: 289.25
Hydrophobic surface: 407.731	Hydrophilic surface: 112.32

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01014750
CHEMDIV-ZINC06751685