MMsINC Database Search


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MMsINC code: MMs00897930

Type: Ionized
Formula: C₁₉H₁₅ClNO₂S-

SMILES:

Clc1ccc(cc1)-c1sc(CC(=O)[O-])c(n1)-c1ccc(cc1C)C

InChI:

InChI=1/C19H16ClNO2S/c1-11-3-8-15(12(2)9-11)18-16(10-17(22)23)24-19(21-18)13-4-6-14(20)7-5-13/h3-9H,10H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1897 kcal/mol

Physical Properties
Molecular Weight: 356.853 g/mol	logS: -7.46172	SlogP: 4.03971	Reactive groups: 0

Topological Properties
Globularity: 0.0955646	Sterimol/B1: 2.70376	Sterimol/B2: 3.05172	Sterimol/B3: 4.78412
Sterimol/B4: 7.67663	Sterimol/L: 17.1735

Surface and Volume Properties
Accessible surface: 593.333	Positive charged surface: 269.702	Negative charged surface: 323.632	Volume: 327.25
Hydrophobic surface: 507.125	Hydrophilic surface: 86.208

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00897929
CHEMDIV-ZINC02955996