MMsINC Database Search


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MMsINC code: MMs00801906

Type: Ionized
Formula: C₁₆H₁₂ClN₂O₄S-

SMILES:

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

InChI:

InChI=1/C16H13ClN2O4S/c1-23-11-5-2-9(3-6-11)14(20)19-16(24)18-10-4-7-13(17)12(8-10)15(21)22/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)=70.6966 kcal/mol

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

Topological Properties
Globularity: 0.0327242	Sterimol/B1: 3.06742	Sterimol/B2: 3.14537	Sterimol/B3: 4.67549
Sterimol/B4: 6.24287	Sterimol/L: 18.6415

Surface and Volume Properties
Accessible surface: 596.664	Positive charged surface: 273.586	Negative charged surface: 323.078	Volume: 311
Hydrophobic surface: 385.187	Hydrophilic surface: 211.477

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:

MMs00801905
CHEMBRIDGE-ZINC04845477