MMsINC Database Search


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MMsINC code: MMs01275733

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₃S₂

SMILES:

Clc1ccccc1CN(S(=O)(=O)c1sccc1)CC(=O)NC1CCCCC1

InChI:

InChI=1/C19H23ClN2O3S2/c20-17-10-5-4-7-15(17)13-22(27(24,25)19-11-6-12-26-19)14-18(23)21-16-8-2-1-3-9-16/h4-7,10-12,16H,1-3,8-9,13-14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1479 kcal/mol

Physical Properties
Molecular Weight: 426.989 g/mol	logS: -5.40935	SlogP: 4.3077	Reactive groups: 0

Topological Properties
Globularity: 0.104075	Sterimol/B1: 2.27194	Sterimol/B2: 3.08554	Sterimol/B3: 5.61193
Sterimol/B4: 9.30015	Sterimol/L: 17.1659

Surface and Volume Properties
Accessible surface: 627.508	Positive charged surface: 355.769	Negative charged surface: 271.739	Volume: 375.375
Hydrophobic surface: 556.698	Hydrophilic surface: 70.81

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.