MMsINC Database Search


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MMsINC code: MMs02602109

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₃S

SMILES:

Clc1cccc(Cl)c1CS(=O)(=O)CC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C17H17Cl2NO3S/c1-2-12-6-8-13(9-7-12)20-17(21)11-24(22,23)10-14-15(18)4-3-5-16(14)19/h3-9H,2,10-11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.274 kcal/mol

Physical Properties
Molecular Weight: 386.299 g/mol	logS: -5.92376	SlogP: 4.37567	Reactive groups: 0

Topological Properties
Globularity: 0.0395037	Sterimol/B1: 2.84546	Sterimol/B2: 4.07141	Sterimol/B3: 4.28619
Sterimol/B4: 5.26507	Sterimol/L: 19.4295

Surface and Volume Properties
Accessible surface: 611.298	Positive charged surface: 305.429	Negative charged surface: 305.87	Volume: 330.875
Hydrophobic surface: 510.152	Hydrophilic surface: 101.146

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.