MMsINC Database Search


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MMsINC code: MMs00254836

Type: Neutral
Formula: C₁₉H₁₄Cl₂N₂O₂S

SMILES:

Clc1c(NC(NC(=O)c2sccc2)C(=O)c2ccccc2)cccc1Cl

InChI:

InChI=1/C19H14Cl2N2O2S/c20-13-8-4-9-14(16(13)21)22-18(17(24)12-6-2-1-3-7-12)23-19(25)15-10-5-11-26-15/h1-11,18,22H,(H,23,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.533 kcal/mol

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

Topological Properties
Globularity: 0.1455	Sterimol/B1: 3.35208	Sterimol/B2: 3.44598	Sterimol/B3: 5.53253
Sterimol/B4: 9.2948	Sterimol/L: 15.8466

Surface and Volume Properties
Accessible surface: 622.996	Positive charged surface: 241.875	Negative charged surface: 381.121	Volume: 345.25
Hydrophobic surface: 561.335	Hydrophilic surface: 61.661

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.