MMsINC Database Search


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MMsINC code: MMs01714094

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₃S

SMILES:

Clc1ccc(NS(=O)(=O)c2ccc(NC(=O)NC3CCCCC3)cc2)cc1

InChI:

InChI=1/C19H22ClN3O3S/c20-14-6-8-17(9-7-14)23-27(25,26)18-12-10-16(11-13-18)22-19(24)21-15-4-2-1-3-5-15/h6-13,15,23H,1-5H2,(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3388 kcal/mol

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

Topological Properties
Globularity: 0.0677162	Sterimol/B1: 3.93985	Sterimol/B2: 4.03801	Sterimol/B3: 4.6642
Sterimol/B4: 7.2561	Sterimol/L: 16.8376

Surface and Volume Properties
Accessible surface: 657.553	Positive charged surface: 377.016	Negative charged surface: 280.537	Volume: 362.75
Hydrophobic surface: 519.546	Hydrophilic surface: 138.007

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.