MMsINC Database Search


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MMsINC code: MMs01447500

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S₂

SMILES:

s1cc(cc1)CC(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1

InChI:

InChI=1/C15H18N2O3S2/c1-11(2)17-22(19,20)14-5-3-13(4-6-14)16-15(18)9-12-7-8-21-10-12/h3-8,10-11,17H,9H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6324 kcal/mol

Physical Properties
Molecular Weight: 338.452 g/mol	logS: -3.56249	SlogP: 2.61597	Reactive groups: 0

Topological Properties
Globularity: 0.0689591	Sterimol/B1: 3.12332	Sterimol/B2: 3.51782	Sterimol/B3: 4.40972
Sterimol/B4: 5.21706	Sterimol/L: 17.6251

Surface and Volume Properties
Accessible surface: 578.87	Positive charged surface: 309.859	Negative charged surface: 269.011	Volume: 303.375
Hydrophobic surface: 423.03	Hydrophilic surface: 155.84

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.