MMsINC Database Search


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MMsINC code: MMs03245115

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₂S₂

SMILES:

Clc1cccc(Cl)c1CSc1nc(ccn1)\C=C\c1sccc1

InChI:

InChI=1/C17H12Cl2N2S2/c18-15-4-1-5-16(19)14(15)11-23-17-20-9-8-12(21-17)6-7-13-3-2-10-22-13/h1-10H,11H2/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5132 kcal/mol

Physical Properties
Molecular Weight: 379.335 g/mol	logS: -7.35423	SlogP: 6.574	Reactive groups: 0

Topological Properties
Globularity: 0.0388059	Sterimol/B1: 2.95855	Sterimol/B2: 4.74498	Sterimol/B3: 4.74571
Sterimol/B4: 7.33651	Sterimol/L: 19.0462

Surface and Volume Properties
Accessible surface: 614.153	Positive charged surface: 258.188	Negative charged surface: 355.965	Volume: 326.125
Hydrophobic surface: 556.867	Hydrophilic surface: 57.286

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.