MMsINC Database Search


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MMsINC code: MMs01440231

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₂S

SMILES:

Clc1ccc(Cl)cc1NC(=O)CN(CCC)C(=O)\C=C\c1sccc1

InChI:

InChI=1/C18H18Cl2N2O2S/c1-2-9-22(18(24)8-6-14-4-3-10-25-14)12-17(23)21-16-11-13(19)5-7-15(16)20/h3-8,10-11H,2,9,12H2,1H3,(H,21,23)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.588 kcal/mol

Physical Properties
Molecular Weight: 397.326 g/mol	logS: -5.7315	SlogP: 4.9454	Reactive groups: 0

Topological Properties
Globularity: 0.070273	Sterimol/B1: 2.34833	Sterimol/B2: 2.77725	Sterimol/B3: 4.88156
Sterimol/B4: 9.72991	Sterimol/L: 17.8757

Surface and Volume Properties
Accessible surface: 651.725	Positive charged surface: 290.931	Negative charged surface: 360.794	Volume: 354.125
Hydrophobic surface: 567.969	Hydrophilic surface: 83.756

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