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MMsINC code: MMs01079191

Type: Neutral
Formula: C₁₂H₁₆Cl₃N₃O₃S

SMILES:

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

InChI:

InChI=1/C12H16Cl3N3O3S/c1-2-3-10(19)18-11(12(13,14)15)17-8-4-6-9(7-5-8)22(16,20)21/h4-7,11,17H,2-3H2,1H3,(H,18,19)(H2,16,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2766 kcal/mol

Physical Properties
Molecular Weight: 388.703 g/mol	logS: -4.59336	SlogP: 2.7784	Reactive groups: 0

Topological Properties
Globularity: 0.088527	Sterimol/B1: 2.47849	Sterimol/B2: 3.31219	Sterimol/B3: 4.38894
Sterimol/B4: 8.90893	Sterimol/L: 15.4826

Surface and Volume Properties
Accessible surface: 587.23	Positive charged surface: 259.883	Negative charged surface: 327.347	Volume: 306.875
Hydrophobic surface: 241.486	Hydrophilic surface: 345.744

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

MMs01079192
CHEMSTAR-ZINC01787002