MMsINC Database Search


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MMsINC code: MMs01058149

Type: Ionized
Formula: C₁₄H₁₃ClNO₂S-

SMILES:

Clc1cc(ccc1NCc1sc(cc1C)C(=O)[O-])C

InChI:

InChI=1/C14H14ClNO2S/c1-8-3-4-11(10(15)5-8)16-7-13-9(2)6-12(19-13)14(17)18/h3-6,16H,7H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6676 kcal/mol

Physical Properties
Molecular Weight: 294.782 g/mol	logS: -4.50736	SlogP: 3.26034	Reactive groups: 0

Topological Properties
Globularity: 0.0626666	Sterimol/B1: 3.51687	Sterimol/B2: 3.92481	Sterimol/B3: 4.13222
Sterimol/B4: 4.17468	Sterimol/L: 16.4963

Surface and Volume Properties
Accessible surface: 517.2	Positive charged surface: 229.138	Negative charged surface: 288.061	Volume: 262.75
Hydrophobic surface: 415.237	Hydrophilic surface: 101.963

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01058148
CHEMDIV-ZINC06895941