MMsINC Database Search


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MMsINC code: MMs00731052

Type: Neutral
Formula: C₁₈H₁₅Cl₂N₃S

SMILES:

Clc1cc(Cl)ccc1-c1nnc(SCc2ccccc2)n1CC=C

InChI:

InChI=1/C18H15Cl2N3S/c1-2-10-23-17(15-9-8-14(19)11-16(15)20)21-22-18(23)24-12-13-6-4-3-5-7-13/h2-9,11H,1,10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0399 kcal/mol

Physical Properties
Molecular Weight: 376.311 g/mol	logS: -7.9189	SlogP: 6.263	Reactive groups: 0

Topological Properties
Globularity: 0.0742494	Sterimol/B1: 2.15283	Sterimol/B2: 4.04365	Sterimol/B3: 4.1454
Sterimol/B4: 7.2621	Sterimol/L: 19.3849

Surface and Volume Properties
Accessible surface: 616.365	Positive charged surface: 271.336	Negative charged surface: 345.028	Volume: 339
Hydrophobic surface: 500.979	Hydrophilic surface: 115.386

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.