MMsINC Database Search


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MMsINC code: MMs02918847

Type: Neutral
Formula: C₂₃H₁₈Cl₂N₄O₂S

SMILES:

Clc1ccc(cc1)Cn1nc(-c2ccccc2)c(c1)\C=N\NS(=O)(=O)c1ccc(Cl)cc1

InChI:

InChI=1/C23H18Cl2N4O2S/c24-20-8-6-17(7-9-20)15-29-16-19(23(27-29)18-4-2-1-3-5-18)14-26-28-32(30,31)22-12-10-21(25)11-13-22/h1-14,16,28H,15H2/b26-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.365 kcal/mol

Physical Properties
Molecular Weight: 485.395 g/mol	logS: -7.47435	SlogP: 5.484	Reactive groups: 0

Topological Properties
Globularity: 0.117414	Sterimol/B1: 2.54495	Sterimol/B2: 4.747	Sterimol/B3: 5.05663
Sterimol/B4: 10.6856	Sterimol/L: 18.3287

Surface and Volume Properties
Accessible surface: 770.165	Positive charged surface: 339.75	Negative charged surface: 430.415	Volume: 422.375
Hydrophobic surface: 631.88	Hydrophilic surface: 138.285

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.