MMsINC Database Search


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MMsINC code: MMs01242186

Type: Neutral
Formula: C₁₇H₁₈Cl₂N₂O₃S

SMILES:

Clc1ccc(Cl)cc1NC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1

InChI:

InChI=1/C17H18Cl2N2O3S/c1-3-21(4-2)25(23,24)14-8-5-12(6-9-14)17(22)20-16-11-13(18)7-10-15(16)19/h5-11H,3-4H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9064 kcal/mol

Physical Properties
Molecular Weight: 401.314 g/mol	logS: -5.39143	SlogP: 4.2762	Reactive groups: 0

Topological Properties
Globularity: 0.046054	Sterimol/B1: 2.70002	Sterimol/B2: 2.71499	Sterimol/B3: 5.01207
Sterimol/B4: 6.79339	Sterimol/L: 17.9933

Surface and Volume Properties
Accessible surface: 611.948	Positive charged surface: 279.902	Negative charged surface: 332.046	Volume: 343.375
Hydrophobic surface: 484.643	Hydrophilic surface: 127.305

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.