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MMsINC code: MMs01649971

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCC(CC2)C(=O)NCCc2ncccc2)cc1

InChI:

InChI=1/C19H22ClN3O3S/c20-16-4-6-18(7-5-16)27(25,26)23-13-9-15(10-14-23)19(24)22-12-8-17-3-1-2-11-21-17/h1-7,11,15H,8-10,12-14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8497 kcal/mol

Physical Properties
Molecular Weight: 407.922 g/mol	logS: -3.23831	SlogP: 2.49457	Reactive groups: 0

Topological Properties
Globularity: 0.0298049	Sterimol/B1: 3.14777	Sterimol/B2: 3.60275	Sterimol/B3: 4.53203
Sterimol/B4: 5.41368	Sterimol/L: 22.3262

Surface and Volume Properties
Accessible surface: 674.278	Positive charged surface: 393.725	Negative charged surface: 280.553	Volume: 362
Hydrophobic surface: 574.438	Hydrophilic surface: 99.84

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.