MMsINC Database Search


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MMsINC code: MMs02687112

Type: Neutral
Formula: C₁₃H₁₆Cl₂N₂S

SMILES:

Clc1cc(Cl)ccc1NC(=S)NC1CCCCC1

InChI:

InChI=1/C13H16Cl2N2S/c14-9-6-7-12(11(15)8-9)17-13(18)16-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9905 kcal/mol

Physical Properties
Molecular Weight: 303.257 g/mol	logS: -5.58455	SlogP: 4.6125	Reactive groups: 0

Topological Properties
Globularity: 0.0821905	Sterimol/B1: 2.5351	Sterimol/B2: 3.54912	Sterimol/B3: 4.20936
Sterimol/B4: 6.42385	Sterimol/L: 16.1042

Surface and Volume Properties
Accessible surface: 513.81	Positive charged surface: 265.741	Negative charged surface: 248.069	Volume: 266.625
Hydrophobic surface: 441.573	Hydrophilic surface: 72.237

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.