MMsINC Database Search


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MMsINC code: MMs02830616

Type: Neutral
Formula: C₁₆H₁₈ClNO₃S

SMILES:

Clc1cccc(NS(=O)(=O)c2cc(C)c(OCC)cc2)c1C

InChI:

InChI=1/C16H18ClNO3S/c1-4-21-16-9-8-13(10-11(16)2)22(19,20)18-15-7-5-6-14(17)12(15)3/h5-10,18H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6043 kcal/mol

Physical Properties
Molecular Weight: 339.843 g/mol	logS: -4.47954	SlogP: 4.15634	Reactive groups: 0

Topological Properties
Globularity: 0.211758	Sterimol/B1: 4.33397	Sterimol/B2: 4.44498	Sterimol/B3: 4.49611
Sterimol/B4: 6.13333	Sterimol/L: 13.8146

Surface and Volume Properties
Accessible surface: 556.628	Positive charged surface: 299.919	Negative charged surface: 256.709	Volume: 306.375
Hydrophobic surface: 459.342	Hydrophilic surface: 97.286

Pharmacophoric Properties
Hydrogen bond donors: 1	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.