MMsINC Database Search


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MMsINC code: MMs00712612

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₂S

SMILES:

Clc1cc(Cl)ccc1NC(=S)NC(=O)c1cc(OCCCC)ccc1

InChI:

InChI=1/C18H18Cl2N2O2S/c1-2-3-9-24-14-6-4-5-12(10-14)17(23)22-18(25)21-16-8-7-13(19)11-15(16)20/h4-8,10-11H,2-3,9H2,1H3,(H2,21,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.471 kcal/mol

Physical Properties
Molecular Weight: 397.326 g/mol	logS: -7.38152	SlogP: 5.2991	Reactive groups: 0

Topological Properties
Globularity: 0.012737	Sterimol/B1: 2.92349	Sterimol/B2: 3.08991	Sterimol/B3: 3.22673
Sterimol/B4: 6.04109	Sterimol/L: 22.9831

Surface and Volume Properties
Accessible surface: 660.269	Positive charged surface: 325.113	Negative charged surface: 335.156	Volume: 348
Hydrophobic surface: 531.163	Hydrophilic surface: 129.106

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.