MMsINC Database Search


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MMsINC code: MMs02972151

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₂S

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NCCSc1ccc(cc1)C

InChI:

InChI=1/C17H17Cl2NO2S/c1-12-2-5-14(6-3-12)23-9-8-20-17(21)11-22-16-7-4-13(18)10-15(16)19/h2-7,10H,8-9,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7224 kcal/mol

Physical Properties
Molecular Weight: 370.3 g/mol	logS: -6.36607	SlogP: 4.58912	Reactive groups: 0

Topological Properties
Globularity: 0.00517134	Sterimol/B1: 2.37993	Sterimol/B2: 2.51235	Sterimol/B3: 2.82785
Sterimol/B4: 6.28195	Sterimol/L: 21.6079

Surface and Volume Properties
Accessible surface: 642.402	Positive charged surface: 308.414	Negative charged surface: 333.988	Volume: 329
Hydrophobic surface: 553.344	Hydrophilic surface: 89.058

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.