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MMsINC code: MMs00226758

Type: Neutral
Formula: C₁₂H₁₆Cl₃N₃O₃S

SMILES:

ClC(Cl)(Cl)C(Nc1ccc(S(=O)(=O)N)cc1)NC(=O)C(C)C

InChI:

InChI=1/C12H16Cl3N3O3S/c1-7(2)10(19)18-11(12(13,14)15)17-8-3-5-9(6-4-8)22(16,20)21/h3-7,11,17H,1-2H3,(H,18,19)(H2,16,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.617 kcal/mol

Physical Properties
Molecular Weight: 388.703 g/mol	logS: -4.27991	SlogP: 2.6343	Reactive groups: 0

Topological Properties
Globularity: 0.12675	Sterimol/B1: 2.1857	Sterimol/B2: 3.28195	Sterimol/B3: 5.72445
Sterimol/B4: 7.38343	Sterimol/L: 14.1268

Surface and Volume Properties
Accessible surface: 577.872	Positive charged surface: 239.186	Negative charged surface: 338.685	Volume: 307.5
Hydrophobic surface: 223.889	Hydrophilic surface: 353.983

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs00226759
ASINEX-ZINC00971155