MMsINC Database Search


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MMsINC code: MMs03179078

Type: Ionized
Formula: C₈H₉ClNO₃S-

SMILES:

Clc1cc(S(=O)([O-])=[NH])c(OCC)cc1

InChI:

InChI=1/C8H9ClNO3S/c1-2-13-7-4-3-6(9)5-8(7)14(10,11)12/h3-5H,2H2,1H3,(H-,10,11,12)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6451 kcal/mol

Physical Properties
Molecular Weight: 234.683 g/mol	logS: -2.74776	SlogP: 1.7103	Reactive groups: 0

Topological Properties
Globularity: 0.0597884	Sterimol/B1: 3.12977	Sterimol/B2: 3.322	Sterimol/B3: 4.30283
Sterimol/B4: 5.13102	Sterimol/L: 12.4199

Surface and Volume Properties
Accessible surface: 400.899	Positive charged surface: 164.164	Negative charged surface: 236.735	Volume: 189.625
Hydrophobic surface: 276.137	Hydrophilic surface: 124.762

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	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:

MMs03179077
PUBCHEM-ZINC04858100