MMsINC Database Search


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MMsINC code: MMs00622433

Type: Neutral
Formula: C₁₅H₁₄Cl₂N₂S

SMILES:

Clc1cc(Cl)ccc1NC(=S)NCCc1ccccc1

InChI:

InChI=1/C15H14Cl2N2S/c16-12-6-7-14(13(17)10-12)19-15(20)18-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0833 kcal/mol

Physical Properties
Molecular Weight: 325.263 g/mol	logS: -5.94278	SlogP: 4.52247	Reactive groups: 0

Topological Properties
Globularity: 0.0505444	Sterimol/B1: 3.11495	Sterimol/B2: 3.45751	Sterimol/B3: 4.05477
Sterimol/B4: 5.58508	Sterimol/L: 18.0468

Surface and Volume Properties
Accessible surface: 563.058	Positive charged surface: 249.546	Negative charged surface: 313.512	Volume: 290
Hydrophobic surface: 477.868	Hydrophilic surface: 85.19

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.