MMsINC Database Search


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MMsINC code: MMs02712405

Type: Neutral
Formula: C₁₃H₁₁Cl₂N₃OS

SMILES:

Clc1cc(NC(=S)Nc2ncc(Cl)cc2)c(OC)cc1

InChI:

InChI=1/C13H11Cl2N3OS/c1-19-11-4-2-8(14)6-10(11)17-13(20)18-12-5-3-9(15)7-16-12/h2-7H,1H3,(H2,16,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.26 kcal/mol

Physical Properties
Molecular Weight: 328.223 g/mol	logS: -5.04077	SlogP: 4.2059	Reactive groups: 0

Topological Properties
Globularity: 0.03541	Sterimol/B1: 2.56456	Sterimol/B2: 2.57085	Sterimol/B3: 3.41421
Sterimol/B4: 8.3735	Sterimol/L: 15.482

Surface and Volume Properties
Accessible surface: 529.167	Positive charged surface: 275.265	Negative charged surface: 253.902	Volume: 270.875
Hydrophobic surface: 432.194	Hydrophilic surface: 96.973

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.