MMsINC Database Search


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MMsINC code: MMs01840742

Type: Neutral
Formula: C₁₆H₁₂Cl₃N₃S

SMILES:

Clc1cccc(Cl)c1CSc1nnc(n1C)-c1cc(Cl)ccc1

InChI:

InChI=1/C16H12Cl3N3S/c1-22-15(10-4-2-5-11(17)8-10)20-21-16(22)23-9-12-13(18)6-3-7-14(12)19/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2448 kcal/mol

Physical Properties
Molecular Weight: 384.718 g/mol	logS: -8.15696	SlogP: 6.3602	Reactive groups: 0

Topological Properties
Globularity: 0.0450672	Sterimol/B1: 2.85946	Sterimol/B2: 3.85527	Sterimol/B3: 5.34812
Sterimol/B4: 5.77412	Sterimol/L: 18.1886

Surface and Volume Properties
Accessible surface: 586.345	Positive charged surface: 236.905	Negative charged surface: 349.44	Volume: 318.625
Hydrophobic surface: 521.822	Hydrophilic surface: 64.523

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.