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MMsINC code: MMs00978519

Type: Ionized
Formula: C₁₈H₂₅ClN₃O₂S+

SMILES:

Clc1cc2N(C)C(=O)C=C(SCC(=O)NCC[NH+](CC)CC)c2cc1

InChI:

InChI=1/C18H24ClN3O2S/c1-4-22(5-2)9-8-20-17(23)12-25-16-11-18(24)21(3)15-10-13(19)6-7-14(15)16/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9473 kcal/mol

Physical Properties
Molecular Weight: 382.936 g/mol	logS: -4.60141	SlogP: 1.4314	Reactive groups: 0

Topological Properties
Globularity: 0.0374958	Sterimol/B1: 2.56984	Sterimol/B2: 3.08346	Sterimol/B3: 4.77884
Sterimol/B4: 7.3967	Sterimol/L: 18.3286

Surface and Volume Properties
Accessible surface: 669.581	Positive charged surface: 428.2	Negative charged surface: 241.382	Volume: 365.75
Hydrophobic surface: 493.284	Hydrophilic surface: 176.297

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs00978518
CHEMDIV-ZINC05008464