MMsINC Database Search


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MMsINC code: MMs00675709

Type: Ionized
Formula: C₁₆H₁₁Cl₂N₂O₄S-

SMILES:

Clc1cc(NC(=S)NC(=O)c2cc(Cl)ccc2OC)ccc1C(=O)[O-]

InChI:

InChI=1/C16H12Cl2N2O4S/c1-24-13-5-2-8(17)6-11(13)14(21)20-16(25)19-9-3-4-10(15(22)23)12(18)7-9/h2-7H,1H3,(H,22,23)(H2,19,20,21,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2581 kcal/mol

Physical Properties
Molecular Weight: 398.246 g/mol	logS: -6.56717	SlogP: 2.4923	Reactive groups: 0

Topological Properties
Globularity: 0.0216316	Sterimol/B1: 2.00553	Sterimol/B2: 3.12411	Sterimol/B3: 3.18949
Sterimol/B4: 8.03966	Sterimol/L: 18.6817

Surface and Volume Properties
Accessible surface: 605.477	Positive charged surface: 240.143	Negative charged surface: 365.334	Volume: 326.25
Hydrophobic surface: 412.719	Hydrophilic surface: 192.758

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:

MMs00675708
CHEMBRIDGE-ZINC01159943