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MMsINC code: MMs03832575

Type: Ionized
Formula: C₁₈H₁₆ClN₂O₄S-

SMILES:

Clc1ccc(NC(=S)NC(=O)c2cc(OCCC)ccc2)cc1C(=O)[O-]

InChI:

InChI=1/C18H17ClN2O4S/c1-2-8-25-13-5-3-4-11(9-13)16(22)21-18(26)20-12-6-7-15(19)14(10-12)17(23)24/h3-7,9-10H,2,8H2,1H3,(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)=66.4618 kcal/mol

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

Topological Properties
Globularity: 0.0374346	Sterimol/B1: 2.89298	Sterimol/B2: 4.26359	Sterimol/B3: 5.88777
Sterimol/B4: 5.95073	Sterimol/L: 21.0319

Surface and Volume Properties
Accessible surface: 662.647	Positive charged surface: 317.074	Negative charged surface: 345.573	Volume: 346.375
Hydrophobic surface: 435.383	Hydrophilic surface: 227.264

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

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Parent related molecule:

MMs03832574
PUBCHEM-ZINC06636341