MMsINC Database Search


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MMsINC code: MMs02098111

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₄S

SMILES:

Clc1ccc(NC(=O)C(O)(CS(=O)(=O)c2ccc(Cl)cc2)C)cc1

InChI:

InChI=1/C16H15Cl2NO4S/c1-16(21,15(20)19-13-6-2-11(17)3-7-13)10-24(22,23)14-8-4-12(18)5-9-14/h2-9,21H,10H2,1H3,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.363 kcal/mol

Physical Properties
Molecular Weight: 388.271 g/mol	logS: -5.11525	SlogP: 3.1568	Reactive groups: 0

Topological Properties
Globularity: 0.0665185	Sterimol/B1: 2.10761	Sterimol/B2: 2.82301	Sterimol/B3: 4.55898
Sterimol/B4: 6.97084	Sterimol/L: 18.8965

Surface and Volume Properties
Accessible surface: 596.614	Positive charged surface: 244.178	Negative charged surface: 352.436	Volume: 319.125
Hydrophobic surface: 475.984	Hydrophilic surface: 120.63

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.