MMsINC Database Search


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MMsINC code: MMs01234981

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₄S

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1C

InChI:

InChI=1/C19H23ClN2O4S/c1-4-22(5-2)27(24,25)17-9-6-15(7-10-17)21-19(23)13-26-16-8-11-18(20)14(3)12-16/h6-12H,4-5,13H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4159 kcal/mol

Physical Properties
Molecular Weight: 410.922 g/mol	logS: -4.89443	SlogP: 3.69642	Reactive groups: 0

Topological Properties
Globularity: 0.0293758	Sterimol/B1: 2.43427	Sterimol/B2: 2.47578	Sterimol/B3: 5.19222
Sterimol/B4: 6.34603	Sterimol/L: 21.1496

Surface and Volume Properties
Accessible surface: 677.862	Positive charged surface: 382.549	Negative charged surface: 295.313	Volume: 372
Hydrophobic surface: 531.742	Hydrophilic surface: 146.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.