MMsINC Database Search


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MMsINC code: MMs00332099

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S₂

SMILES:

s1cccc1CC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1OC

InChI:

InChI=1/C17H22N2O4S2/c1-4-19(5-2)25(21,22)14-8-9-16(23-3)15(12-14)18-17(20)11-13-7-6-10-24-13/h6-10,12H,4-5,11H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9989 kcal/mol

Physical Properties
Molecular Weight: 382.505 g/mol	logS: -3.84137	SlogP: 2.96837	Reactive groups: 0

Topological Properties
Globularity: 0.102279	Sterimol/B1: 2.16652	Sterimol/B2: 3.61105	Sterimol/B3: 6.17551
Sterimol/B4: 9.16689	Sterimol/L: 16.2601

Surface and Volume Properties
Accessible surface: 632.908	Positive charged surface: 392.705	Negative charged surface: 240.203	Volume: 348
Hydrophobic surface: 499.827	Hydrophilic surface: 133.081

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.