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MMsINC code: MMs00745868

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₂S

SMILES:

Clc1cc(NC(=S)NC(=O)c2cc(OCCCC)ccc2)cc(Cl)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.566 kcal/mol

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

Topological Properties
Globularity: 0.0128528	Sterimol/B1: 3.51811	Sterimol/B2: 3.53796	Sterimol/B3: 4.09669
Sterimol/B4: 6.03559	Sterimol/L: 22.3353

Surface and Volume Properties
Accessible surface: 667.087	Positive charged surface: 328.731	Negative charged surface: 338.356	Volume: 350.125
Hydrophobic surface: 531.208	Hydrophilic surface: 135.879

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.