MMsINC Database Search


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MMsINC code: MMs01467251

Type: Neutral
Formula: C₁₇H₁₈Cl₂N₂O₃S

SMILES:

Clc1ccccc1NC(=O)c1cc(S(=O)(=O)N(CC)CC)c(Cl)cc1

InChI:

InChI=1/C17H18Cl2N2O3S/c1-3-21(4-2)25(23,24)16-11-12(9-10-14(16)19)17(22)20-15-8-6-5-7-13(15)18/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)=91.4866 kcal/mol

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

Topological Properties
Globularity: 0.0512437	Sterimol/B1: 2.45945	Sterimol/B2: 3.51673	Sterimol/B3: 5.39933
Sterimol/B4: 6.44134	Sterimol/L: 16.9178

Surface and Volume Properties
Accessible surface: 601.587	Positive charged surface: 286.592	Negative charged surface: 314.996	Volume: 340.125
Hydrophobic surface: 482.159	Hydrophilic surface: 119.428

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.