MMsINC Database Search


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MMsINC code: MMs02101318

Type: Neutral
Formula: C₁₂H₁₄ClNO₃S

SMILES:

Clc1ccccc1C(=O)/C(/S(=O)(=O)C)=C\N(C)C

InChI:

InChI=1/C12H14ClNO3S/c1-14(2)8-11(18(3,16)17)12(15)9-6-4-5-7-10(9)13/h4-8H,1-3H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.804 kcal/mol

Physical Properties
Molecular Weight: 287.767 g/mol	logS: -2.77126	SlogP: 1.9703	Reactive groups: 1

Topological Properties
Globularity: 0.203156	Sterimol/B1: 2.41815	Sterimol/B2: 4.49533	Sterimol/B3: 5.48292
Sterimol/B4: 6.08649	Sterimol/L: 12.488

Surface and Volume Properties
Accessible surface: 451.816	Positive charged surface: 245.061	Negative charged surface: 206.755	Volume: 242.875
Hydrophobic surface: 378.6	Hydrophilic surface: 73.216

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.