MMsINC Database Search


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MMsINC code: MMs00675694

Type: Ionized
Formula: C₁₆H₁₂ClN₂O₄S-

SMILES:

Clc1cc(NC(=S)NC(=O)c2ccccc2OC)ccc1C(=O)[O-]

InChI:

InChI=1/C16H13ClN2O4S/c1-23-13-5-3-2-4-11(13)14(20)19-16(24)18-9-6-7-10(15(21)22)12(17)8-9/h2-8H,1H3,(H,21,22)(H2,18,19,20,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5661 kcal/mol

Physical Properties
Molecular Weight: 363.801 g/mol	logS: -5.83288	SlogP: 1.8389	Reactive groups: 0

Topological Properties
Globularity: 0.0209634	Sterimol/B1: 2.05007	Sterimol/B2: 3.19426	Sterimol/B3: 3.40062
Sterimol/B4: 8.03029	Sterimol/L: 17.7545

Surface and Volume Properties
Accessible surface: 578.028	Positive charged surface: 262.024	Negative charged surface: 316.004	Volume: 309.625
Hydrophobic surface: 384.471	Hydrophilic surface: 193.557

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:

MMs00675693
CHEMBRIDGE-ZINC01159917