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MMsINC code: MMs01678921

Type: Ionized
Formula: C₁₆H₁₆Cl₂N₃O₃S-

SMILES:

Clc1cc(Cl)ccc1CNC(=O)CNCc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C16H17Cl2N3O3S/c17-13-4-3-12(15(18)7-13)9-21-16(22)10-20-8-11-1-5-14(6-2-11)25(19,23)24/h1-7,20H,8-10H2,(H3,19,21,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3034 kcal/mol

Physical Properties
Molecular Weight: 401.294 g/mol	logS: -4.78543	SlogP: 2.9038	Reactive groups: 0

Topological Properties
Globularity: 0.0487553	Sterimol/B1: 2.44051	Sterimol/B2: 4.29383	Sterimol/B3: 4.78308
Sterimol/B4: 5.22115	Sterimol/L: 19.8903

Surface and Volume Properties
Accessible surface: 645.357	Positive charged surface: 278.698	Negative charged surface: 366.658	Volume: 337.375
Hydrophobic surface: 469.456	Hydrophilic surface: 175.901

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs01678919
ENAMINE-ZINC06587182