MMsINC Database Search


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MMsINC code: MMs01590102

Type: Neutral
Formula: C₁₇H₁₈ClNO₂S

SMILES:

Clc1cc(C)c(NS(=O)(=O)c2cc3CCCCc3cc2)cc1

InChI:

InChI=1/C17H18ClNO2S/c1-12-10-15(18)7-9-17(12)19-22(20,21)16-8-6-13-4-2-3-5-14(13)11-16/h6-11,19H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3055 kcal/mol

Physical Properties
Molecular Weight: 335.855 g/mol	logS: -5.81772	SlogP: 4.32796	Reactive groups: 0

Topological Properties
Globularity: 0.206875	Sterimol/B1: 2.49934	Sterimol/B2: 4.30101	Sterimol/B3: 6.57706
Sterimol/B4: 7.12033	Sterimol/L: 12.9419

Surface and Volume Properties
Accessible surface: 540.495	Positive charged surface: 282.718	Negative charged surface: 257.777	Volume: 302.5
Hydrophobic surface: 466.023	Hydrophilic surface: 74.472

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