MMsINC Database Search


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MMsINC code: MMs03285919

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₂S

SMILES:

Clc1ncc(S(=O)(=O)Nc2ccccc2C(CC)C)cc1

InChI:

InChI=1/C15H17ClN2O2S/c1-3-11(2)13-6-4-5-7-14(13)18-21(19,20)12-8-9-15(16)17-10-12/h4-11,18H,3H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9747 kcal/mol

Physical Properties
Molecular Weight: 324.832 g/mol	logS: -4.54026	SlogP: 4.0493	Reactive groups: 0

Topological Properties
Globularity: 0.254329	Sterimol/B1: 2.98977	Sterimol/B2: 4.4597	Sterimol/B3: 5.39622
Sterimol/B4: 7.2678	Sterimol/L: 13.7114

Surface and Volume Properties
Accessible surface: 520.957	Positive charged surface: 254.181	Negative charged surface: 266.776	Volume: 288.5
Hydrophobic surface: 383.051	Hydrophilic surface: 137.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.