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MMsINC code: MMs03178460

Type: Ionized
Formula: C₁₇H₁₄Cl₂N₃O₂S-

SMILES:

Clc1cc(ccc1Cl)-c1c(n(nc1C)-c1ccc(S(=O)([O-])=[NH])cc1)C

InChI:

InChI=1/C17H14Cl2N3O2S/c1-10-17(12-3-8-15(18)16(19)9-12)11(2)22(21-10)13-4-6-14(7-5-13)25(20,23)24/h3-9H,1-2H3,(H-,20,23,24)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2177 kcal/mol

Physical Properties
Molecular Weight: 395.29 g/mol	logS: -6.31153	SlogP: 4.43454	Reactive groups: 0

Topological Properties
Globularity: 0.0470403	Sterimol/B1: 2.2619	Sterimol/B2: 2.80547	Sterimol/B3: 4.59197
Sterimol/B4: 6.89365	Sterimol/L: 18.3539

Surface and Volume Properties
Accessible surface: 602.787	Positive charged surface: 230.815	Negative charged surface: 371.972	Volume: 331.125
Hydrophobic surface: 484.737	Hydrophilic surface: 118.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03178459
PUBCHEM-ZINC04845713