MMsINC Database Search


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MMsINC code: MMs00227763

Type: Neutral
Formula: C₁₉H₁₄Cl₂N₂O₂S

SMILES:

Clc1cc(Cl)ccc1NC(NC(=O)c1sccc1)C(=O)c1ccccc1

InChI:

InChI=1/C19H14Cl2N2O2S/c20-13-8-9-15(14(21)11-13)22-18(17(24)12-5-2-1-3-6-12)23-19(25)16-7-4-10-26-16/h1-11,18,22H,(H,23,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3998 kcal/mol

Physical Properties
Molecular Weight: 405.305 g/mol	logS: -6.37704	SlogP: 5.1058	Reactive groups: 0

Topological Properties
Globularity: 0.131813	Sterimol/B1: 3.15693	Sterimol/B2: 3.40572	Sterimol/B3: 5.52325
Sterimol/B4: 9.34904	Sterimol/L: 15.8713

Surface and Volume Properties
Accessible surface: 622.878	Positive charged surface: 234.896	Negative charged surface: 387.982	Volume: 345.75
Hydrophobic surface: 558.212	Hydrophilic surface: 64.666

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.