MMsINC Database Search


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MMsINC code: MMs02308623

Type: Neutral
Formula: C₁₈H₁₃Cl₄N₃S₂

SMILES:

Clc1cc(Cl)ccc1CSc1nc(nc(SCc2ccc(Cl)cc2Cl)c1)N

InChI:

InChI=1/C18H13Cl4N3S2/c19-12-3-1-10(14(21)5-12)8-26-16-7-17(25-18(23)24-16)27-9-11-2-4-13(20)6-15(11)22/h1-7H,8-9H2,(H2,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.38181 kcal/mol

Physical Properties
Molecular Weight: 477.267 g/mol	logS: -9.74864	SlogP: 7.7898	Reactive groups: 0

Topological Properties
Globularity: 0.048102	Sterimol/B1: 2.85023	Sterimol/B2: 3.4954	Sterimol/B3: 5.92067
Sterimol/B4: 5.95452	Sterimol/L: 23.1788

Surface and Volume Properties
Accessible surface: 712.952	Positive charged surface: 272.582	Negative charged surface: 440.37	Volume: 382.5
Hydrophobic surface: 548.817	Hydrophilic surface: 164.135

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.