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MMsINC code: MMs01710715

Type: Tautomer
Formula: C₁₆H₂₄ClN₃O₃S

SMILES:

Clc1cc(S(=O)(=O)N2CCN(CC2)CC(=O)NC(CC)C)ccc1

InChI:

InChI=1/C16H24ClN3O3S/c1-3-13(2)18-16(21)12-19-7-9-20(10-8-19)24(22,23)15-6-4-5-14(17)11-15/h4-6,11,13H,3,7-10,12H2,1-2H3,(H,18,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3674 kcal/mol

Physical Properties
Molecular Weight: 373.905 g/mol	logS: -3.10822	SlogP: 1.561	Reactive groups: 0

Topological Properties
Globularity: 0.107827	Sterimol/B1: 3.82072	Sterimol/B2: 4.52548	Sterimol/B3: 5.43634
Sterimol/B4: 5.90717	Sterimol/L: 16.5983

Surface and Volume Properties
Accessible surface: 615.842	Positive charged surface: 374.883	Negative charged surface: 240.959	Volume: 342.875
Hydrophobic surface: 483.052	Hydrophilic surface: 132.79

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs01710714
ENAMINE-ZINC06882131