MMsINC Database Search


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MMsINC code: MMs00699180

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O₄S

SMILES:

Clc1cc(cc(Cl)c1OC)C(=O)NC(=S)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C17H14Cl2N2O4S/c1-24-14-11(18)7-9(8-12(14)19)15(22)21-17(26)20-13-6-4-3-5-10(13)16(23)25-2/h3-8H,1-2H3,(H2,20,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.67 kcal/mol

Physical Properties
Molecular Weight: 413.281 g/mol	logS: -6.71905	SlogP: 3.9154	Reactive groups: 0

Topological Properties
Globularity: 0.0245753	Sterimol/B1: 2.71242	Sterimol/B2: 4.30273	Sterimol/B3: 4.68121
Sterimol/B4: 6.3713	Sterimol/L: 18.0333

Surface and Volume Properties
Accessible surface: 630.064	Positive charged surface: 337.867	Negative charged surface: 292.197	Volume: 343.125
Hydrophobic surface: 496.509	Hydrophilic surface: 133.555

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.