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MMsINC code: MMs01238501

Type: Ionized
Formula: C₁₆H₁₅Cl₂N₂O₄S-

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C16H16Cl2N2O4S/c17-12-3-6-15(14(18)9-12)24-10-16(21)20-8-7-11-1-4-13(5-2-11)25(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)=64.4797 kcal/mol

Physical Properties
Molecular Weight: 402.278 g/mol	logS: -5.15678	SlogP: 2.70267	Reactive groups: 0

Topological Properties
Globularity: 0.0282268	Sterimol/B1: 2.47837	Sterimol/B2: 3.30917	Sterimol/B3: 4.82984
Sterimol/B4: 5.64717	Sterimol/L: 22.3248

Surface and Volume Properties
Accessible surface: 651.228	Positive charged surface: 275.933	Negative charged surface: 375.294	Volume: 333.25
Hydrophobic surface: 487.415	Hydrophilic surface: 163.813

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01238500
ENAMINE-ZINC01134745