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MMsINC code: MMs03132358

Type: Ionized
Formula: C₁₈H₁₆ClN₂O₄S-

SMILES:

Clc1ccc(NC(=S)NC(=O)c2ccc(OCCC)cc2)cc1C(=O)[O-]

InChI:

InChI=1/C18H17ClN2O4S/c1-2-9-25-13-6-3-11(4-7-13)16(22)21-18(26)20-12-5-8-15(19)14(10-12)17(23)24/h3-8,10H,2,9H2,1H3,(H,23,24)(H2,20,21,22,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.169 kcal/mol

Physical Properties
Molecular Weight: 391.855 g/mol	logS: -6.36186	SlogP: 2.6191	Reactive groups: 0

Topological Properties
Globularity: 0.0277172	Sterimol/B1: 3.04994	Sterimol/B2: 3.80668	Sterimol/B3: 4.08319
Sterimol/B4: 6.97645	Sterimol/L: 20.8009

Surface and Volume Properties
Accessible surface: 662.89	Positive charged surface: 315.43	Negative charged surface: 347.461	Volume: 346.375
Hydrophobic surface: 434.328	Hydrophilic surface: 228.562

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs03132357
PUBCHEM-ZINC04549559