MMsINC Database Search


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MMsINC code: MMs00917381

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)NCC(=O)N1CCC(=CC1)c1ccccc1

InChI:

InChI=1/C17H18N2O3S2/c20-16(13-18-24(21,22)17-7-4-12-23-17)19-10-8-15(9-11-19)14-5-2-1-3-6-14/h1-8,12,18H,9-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8687 kcal/mol

Physical Properties
Molecular Weight: 362.474 g/mol	logS: -3.56852	SlogP: 2.3423	Reactive groups: 0

Topological Properties
Globularity: 0.0838354	Sterimol/B1: 3.35143	Sterimol/B2: 3.6798	Sterimol/B3: 4.02927
Sterimol/B4: 6.61899	Sterimol/L: 16.1114

Surface and Volume Properties
Accessible surface: 601.825	Positive charged surface: 318.413	Negative charged surface: 283.412	Volume: 323.5
Hydrophobic surface: 468.879	Hydrophilic surface: 132.946

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.