MMsINC Database Search


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MMsINC code: MMs00855604

Type: Neutral
Formula: C₁₈H₂₂ClNO₃S

SMILES:

Clc1ccc(S(=O)(=O)Nc2cc(C(C)C)c(O)c(c2)C(C)C)cc1

InChI:

InChI=1/C18H22ClNO3S/c1-11(2)16-9-14(10-17(12(3)4)18(16)21)20-24(22,23)15-7-5-13(19)6-8-15/h5-12,20-21H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2037 kcal/mol

Physical Properties
Molecular Weight: 367.897 g/mol	logS: -5.80088	SlogP: 5.0932	Reactive groups: 0

Topological Properties
Globularity: 0.301473	Sterimol/B1: 2.43829	Sterimol/B2: 4.02339	Sterimol/B3: 6.15947
Sterimol/B4: 9.0523	Sterimol/L: 12.4574

Surface and Volume Properties
Accessible surface: 586.604	Positive charged surface: 315.204	Negative charged surface: 271.4	Volume: 338.375
Hydrophobic surface: 398.954	Hydrophilic surface: 187.65

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.