MMsINC Database Search


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MMsINC code: MMs01703680

Type: Ionized
Formula: C₁₄H₁₁ClNO₅S-

SMILES:

Clc1cc(NS(=O)(=O)c2ccccc2OC)c(cc1)C(=O)[O-]

InChI:

InChI=1/C14H12ClNO5S/c1-21-12-4-2-3-5-13(12)22(19,20)16-11-8-9(15)6-7-10(11)14(17)18/h2-8,16H,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6426 kcal/mol

Physical Properties
Molecular Weight: 340.763 g/mol	logS: -4.06124	SlogP: 1.5129	Reactive groups: 0

Topological Properties
Globularity: 0.377243	Sterimol/B1: 3.43499	Sterimol/B2: 3.86712	Sterimol/B3: 5.14138
Sterimol/B4: 7.06873	Sterimol/L: 12.0686

Surface and Volume Properties
Accessible surface: 488.756	Positive charged surface: 207.791	Negative charged surface: 280.965	Volume: 276.25
Hydrophobic surface: 357.117	Hydrophilic surface: 131.639

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:

MMs01703679
ENAMINE-ZINC06843909