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MMsINC code: MMs01580931

Type: Ionized
Formula: C₁₆H₁₅Cl₂N₂O₃S-

SMILES:

Clc1cc(ccc1Cl)CC(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C16H16Cl2N2O3S/c17-14-6-3-12(9-15(14)18)10-16(21)20-8-7-11-1-4-13(5-2-11)24(19,22)23/h1-6,9H,7-8,10H2,(H3,19,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8475 kcal/mol

Physical Properties
Molecular Weight: 386.279 g/mol	logS: -5.14143	SlogP: 2.86634	Reactive groups: 0

Topological Properties
Globularity: 0.060795	Sterimol/B1: 2.97676	Sterimol/B2: 3.67467	Sterimol/B3: 4.93789
Sterimol/B4: 5.28023	Sterimol/L: 19.5931

Surface and Volume Properties
Accessible surface: 624.127	Positive charged surface: 264.822	Negative charged surface: 359.306	Volume: 326.25
Hydrophobic surface: 476.811	Hydrophilic surface: 147.316

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01580930
ENAMINE-ZINC05062290