MMsINC Database Search


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MMsINC code: MMs01626547

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₃S

SMILES:

Clc1ccc(NS(=O)(=O)c2cc(NC(=O)NC3CCCCC3)ccc2)cc1

InChI:

InChI=1/C19H22ClN3O3S/c20-14-9-11-16(12-10-14)23-27(25,26)18-8-4-7-17(13-18)22-19(24)21-15-5-2-1-3-6-15/h4,7-13,15,23H,1-3,5-6H2,(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.982 kcal/mol

Physical Properties
Molecular Weight: 407.922 g/mol	logS: -5.29546	SlogP: 4.595	Reactive groups: 0

Topological Properties
Globularity: 0.086527	Sterimol/B1: 2.13939	Sterimol/B2: 2.35518	Sterimol/B3: 5.27356
Sterimol/B4: 10.0427	Sterimol/L: 16.1843

Surface and Volume Properties
Accessible surface: 659.831	Positive charged surface: 381.075	Negative charged surface: 278.756	Volume: 361.875
Hydrophobic surface: 518.124	Hydrophilic surface: 141.707

Pharmacophoric Properties
Hydrogen bond donors: 3	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.