MMsINC Database Search


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MMsINC code: MMs01695192

Type: Neutral
Formula: C₁₈H₂₀ClNO₂S

SMILES:

Clc1ccc(S(=O)(=O)N(C(C)C2CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C18H20ClNO2S/c1-14(16-7-8-16)20(13-15-5-3-2-4-6-15)23(21,22)18-11-9-17(19)10-12-18/h2-6,9-12,14,16H,7-8,13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5112 kcal/mol

Physical Properties
Molecular Weight: 349.882 g/mol	logS: -4.75655	SlogP: 4.5958	Reactive groups: 0

Topological Properties
Globularity: 0.10372	Sterimol/B1: 2.37099	Sterimol/B2: 3.12106	Sterimol/B3: 5.17652
Sterimol/B4: 7.54384	Sterimol/L: 15.8161

Surface and Volume Properties
Accessible surface: 545.073	Positive charged surface: 255.985	Negative charged surface: 289.088	Volume: 322.75
Hydrophobic surface: 446.09	Hydrophilic surface: 98.983

Pharmacophoric Properties
Hydrogen bond donors: 0	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.