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MMsINC code: MMs01382054

Type: Tautomer
Formula: C₁₉H₂₂ClN₃O₃S

SMILES:

Clc1ccccc1CNC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0032 kcal/mol

Physical Properties
Molecular Weight: 407.922 g/mol	logS: -4.01993	SlogP: 2.2291	Reactive groups: 0

Topological Properties
Globularity: 0.0445658	Sterimol/B1: 3.05143	Sterimol/B2: 3.51656	Sterimol/B3: 5.21217
Sterimol/B4: 5.60717	Sterimol/L: 20.7286

Surface and Volume Properties
Accessible surface: 660.517	Positive charged surface: 382.306	Negative charged surface: 278.211	Volume: 366.75
Hydrophobic surface: 563.319	Hydrophilic surface: 97.198

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

search links for this molecule:

Parent related molecule:

MMs01382053
ENAMINE-ZINC03339231