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MMsINC code: MMs02014792

Type: Ionized
Formula: C₁₆H₁₇ClN₃O₂S+

SMILES:

Clc1ccc(cc1)C(=O)Nc1sc2c(CC[NH+](C2)C)c1C(=O)N

InChI:

InChI=1/C16H16ClN3O2S/c1-20-7-6-11-12(8-20)23-16(13(11)14(18)21)19-15(22)9-2-4-10(17)5-3-9/h2-5H,6-8H2,1H3,(H2,18,21)(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3344 kcal/mol

Physical Properties
Molecular Weight: 350.85 g/mol	logS: -4.49014	SlogP: 1.58987	Reactive groups: 0

Topological Properties
Globularity: 0.0293263	Sterimol/B1: 2.67548	Sterimol/B2: 2.91385	Sterimol/B3: 2.91535
Sterimol/B4: 6.94788	Sterimol/L: 18.527

Surface and Volume Properties
Accessible surface: 569.346	Positive charged surface: 343.387	Negative charged surface: 225.959	Volume: 308.875
Hydrophobic surface: 406.642	Hydrophilic surface: 162.704

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02014791
IFLAB-ZINC04087017