MMsINC Database Search


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MMsINC code: MMs01748162

Type: Neutral
Formula: C₁₆H₁₄ClN₃S₂

SMILES:

Clc1cc(ccc1)CSc1nnc(n1CC=C)-c1sccc1

InChI:

InChI=1/C16H14ClN3S2/c1-2-8-20-15(14-7-4-9-21-14)18-19-16(20)22-11-12-5-3-6-13(17)10-12/h2-7,9-10H,1,8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1262 kcal/mol

Physical Properties
Molecular Weight: 347.894 g/mol	logS: -6.80716	SlogP: 5.6711	Reactive groups: 0

Topological Properties
Globularity: 0.0515489	Sterimol/B1: 2.2686	Sterimol/B2: 3.5565	Sterimol/B3: 4.59239
Sterimol/B4: 7.72471	Sterimol/L: 17.7305

Surface and Volume Properties
Accessible surface: 585.021	Positive charged surface: 266.819	Negative charged surface: 318.202	Volume: 312
Hydrophobic surface: 467.886	Hydrophilic surface: 117.135

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.