MMsINC Database Search


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MMsINC code: MMs00526676

Type: Neutral
Formula: C₂₀H₂₄ClNO₂S

SMILES:

Clc1ccc(cc1)CCNS(=O)(=O)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C20H24ClNO2S/c21-19-10-6-16(7-11-19)14-15-22-25(23,24)20-12-8-18(9-13-20)17-4-2-1-3-5-17/h6-13,17,22H,1-5,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1459 kcal/mol

Physical Properties
Molecular Weight: 377.936 g/mol	logS: -6.7345	SlogP: 4.90867	Reactive groups: 0

Topological Properties
Globularity: 0.0710678	Sterimol/B1: 2.95163	Sterimol/B2: 4.25964	Sterimol/B3: 6.00166
Sterimol/B4: 7.0918	Sterimol/L: 16.1335

Surface and Volume Properties
Accessible surface: 646.65	Positive charged surface: 364.662	Negative charged surface: 281.988	Volume: 357.375
Hydrophobic surface: 564.256	Hydrophilic surface: 82.394

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.