MMsINC Database Search


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MMsINC code: MMs01710655

Type: Neutral
Formula: C₁₇H₁₉Cl₂N₃O₂S

SMILES:

Clc1cccc(Cl)c1NC(=O)CN(CC(=O)NC(C)c1sccc1)C

InChI:

InChI=1/C17H19Cl2N3O2S/c1-11(14-7-4-8-25-14)20-15(23)9-22(2)10-16(24)21-17-12(18)5-3-6-13(17)19/h3-8,11H,9-10H2,1-2H3,(H,20,23)(H,21,24)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.029 kcal/mol

Physical Properties
Molecular Weight: 400.33 g/mol	logS: -5.02779	SlogP: 3.8981	Reactive groups: 0

Topological Properties
Globularity: 0.0483919	Sterimol/B1: 2.15007	Sterimol/B2: 2.86701	Sterimol/B3: 4.34199
Sterimol/B4: 7.02332	Sterimol/L: 19.765

Surface and Volume Properties
Accessible surface: 654.894	Positive charged surface: 337.586	Negative charged surface: 317.308	Volume: 351.25
Hydrophobic surface: 564.342	Hydrophilic surface: 90.552

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.