MMsINC Database Search


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MMsINC code: MMs02921718

Type: Neutral
Formula: C₁₅H₁₅Cl₂NO₂S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)NC(C)c1ccc(cc1)C

InChI:

InChI=1/C15H15Cl2NO2S/c1-10-3-5-12(6-4-10)11(2)18-21(19,20)15-9-13(16)7-8-14(15)17/h3-9,11,18H,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4728 kcal/mol

Physical Properties
Molecular Weight: 344.262 g/mol	logS: -5.26047	SlogP: 4.43682	Reactive groups: 0

Topological Properties
Globularity: 0.0831922	Sterimol/B1: 3.3483	Sterimol/B2: 4.60114	Sterimol/B3: 4.80029
Sterimol/B4: 4.82299	Sterimol/L: 15.4985

Surface and Volume Properties
Accessible surface: 540.464	Positive charged surface: 220.669	Negative charged surface: 319.795	Volume: 293.75
Hydrophobic surface: 455.776	Hydrophilic surface: 84.688

Pharmacophoric Properties
Hydrogen bond donors: 1	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.