MMsINC Database Search


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MMsINC code: MMs01909664

Type: Neutral
Formula: C₁₅H₉Cl₂N₃OS

SMILES:

Clc1cc(Cl)ccc1\N=C\1/S\C(=C/c2cccnc2)\C(=O)N/1

InChI:

InChI=1/C15H9Cl2N3OS/c16-10-3-4-12(11(17)7-10)19-15-20-14(21)13(22-15)6-9-2-1-5-18-8-9/h1-8H,(H,19,20,21)/b13-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7277 kcal/mol

Physical Properties
Molecular Weight: 350.229 g/mol	logS: -5.21973	SlogP: 4.28	Reactive groups: 0

Topological Properties
Globularity: 0.0119017	Sterimol/B1: 2.67778	Sterimol/B2: 2.76989	Sterimol/B3: 3.64119
Sterimol/B4: 6.20149	Sterimol/L: 17.773

Surface and Volume Properties
Accessible surface: 544.668	Positive charged surface: 238.117	Negative charged surface: 306.551	Volume: 284.5
Hydrophobic surface: 424.419	Hydrophilic surface: 120.249

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.