MMsINC Database Search


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MMsINC code: MMs00895475

Type: Neutral
Formula: C₁₈H₂₀ClNO₄S

SMILES:

Clc1ccc(cc1)CS(=O)(=O)CCC(=O)NCc1ccccc1OC

InChI:

InChI=1/C18H20ClNO4S/c1-24-17-5-3-2-4-15(17)12-20-18(21)10-11-25(22,23)13-14-6-8-16(19)9-7-14/h2-9H,10-13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1836 kcal/mol

Physical Properties
Molecular Weight: 381.88 g/mol	logS: -4.07667	SlogP: 3.5027	Reactive groups: 0

Topological Properties
Globularity: 0.0374646	Sterimol/B1: 2.30942	Sterimol/B2: 3.69396	Sterimol/B3: 3.91689
Sterimol/B4: 7.21776	Sterimol/L: 20.8984

Surface and Volume Properties
Accessible surface: 664.344	Positive charged surface: 383.853	Negative charged surface: 280.491	Volume: 343.5
Hydrophobic surface: 559.27	Hydrophilic surface: 105.074

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.