MMsINC Database Search


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MMsINC code: MMs02158698

Type: Neutral
Formula: C₁₆H₁₃ClN₂S₂

SMILES:

Clc1cc2c(sc(-c3nc(SCC=C)ncc3)c2C)cc1

InChI:

InChI=1/C16H13ClN2S2/c1-3-8-20-16-18-7-6-13(19-16)15-10(2)12-9-11(17)4-5-14(12)21-15/h3-7,9H,1,8H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1871 kcal/mol

Physical Properties
Molecular Weight: 332.879 g/mol	logS: -7.16628	SlogP: 5.59822	Reactive groups: 0

Topological Properties
Globularity: 0.0130499	Sterimol/B1: 2.60379	Sterimol/B2: 3.10418	Sterimol/B3: 3.1049
Sterimol/B4: 6.75157	Sterimol/L: 17.9254

Surface and Volume Properties
Accessible surface: 563.547	Positive charged surface: 272.464	Negative charged surface: 285.788	Volume: 297.25
Hydrophobic surface: 451.293	Hydrophilic surface: 112.254

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.