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MMsINC code: MMs00801971

Type: Ionized
Formula: C₁₅H₁₀ClN₂O₄S-

SMILES:

Clc1ccc(NC(=S)NC(=O)\C=C\c2occc2)cc1C(=O)[O-]

InChI:

InChI=1/C15H11ClN2O4S/c16-12-5-3-9(8-11(12)14(20)21)17-15(23)18-13(19)6-4-10-2-1-7-22-10/h1-8H,(H,20,21)(H2,17,18,19,23)/p-1/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8638 kcal/mol

Physical Properties
Molecular Weight: 349.774 g/mol	logS: -6.03989	SlogP: 1.8229	Reactive groups: 0

Topological Properties
Globularity: 0.038656	Sterimol/B1: 3.6199	Sterimol/B2: 3.65394	Sterimol/B3: 4.30212
Sterimol/B4: 5.23752	Sterimol/L: 19.251

Surface and Volume Properties
Accessible surface: 581.167	Positive charged surface: 213.81	Negative charged surface: 367.357	Volume: 295.125
Hydrophobic surface: 365.663	Hydrophilic surface: 215.504

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00801970
CHEMBRIDGE-ZINC04845541