MMsINC Database Search


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MMsINC code: MMs03178836

Type: Neutral
Formula: C₁₆H₁₈ClNO₃S

SMILES:

Clc1cc(S(=O)(=O)NC(C)c2ccccc2)c(OCC)cc1

InChI:

InChI=1/C16H18ClNO3S/c1-3-21-15-10-9-14(17)11-16(15)22(19,20)18-12(2)13-7-5-4-6-8-13/h4-12,18H,3H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5263 kcal/mol

Physical Properties
Molecular Weight: 339.843 g/mol	logS: -4.42985	SlogP: 3.8737	Reactive groups: 0

Topological Properties
Globularity: 0.357241	Sterimol/B1: 2.48208	Sterimol/B2: 3.61242	Sterimol/B3: 6.02473
Sterimol/B4: 8.93808	Sterimol/L: 11.7457

Surface and Volume Properties
Accessible surface: 547.915	Positive charged surface: 280.44	Negative charged surface: 267.475	Volume: 307
Hydrophobic surface: 440.372	Hydrophilic surface: 107.543

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.