MMsINC Database Search


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MMsINC code: MMs02139906

Type: Neutral
Formula: C₁₂H₁₀Cl₂N₂S₃

SMILES:

Clc1sc(Cl)cc1CSC(=S)NCc1cccnc1

InChI:

InChI=1/C12H10Cl2N2S3/c13-10-4-9(11(14)19-10)7-18-12(17)16-6-8-2-1-3-15-5-8/h1-5H,6-7H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1752 kcal/mol

Physical Properties
Molecular Weight: 349.33 g/mol	logS: -6.06842	SlogP: 5.2906	Reactive groups: 0

Topological Properties
Globularity: 0.0577536	Sterimol/B1: 2.67549	Sterimol/B2: 4.24498	Sterimol/B3: 4.88252
Sterimol/B4: 5.54294	Sterimol/L: 17.4171

Surface and Volume Properties
Accessible surface: 552.489	Positive charged surface: 224.621	Negative charged surface: 327.868	Volume: 284
Hydrophobic surface: 427.567	Hydrophilic surface: 124.922

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: 1

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Ions/Tautomers related molecules: no related molecules available.