MMsINC Database Search


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MMsINC code: MMs02642173

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NC(CC)C(=O)N1CCCCC1)c1ccc(OC)cc1

InChI:

InChI=1/C16H24N2O4S/c1-3-15(16(19)18-11-5-4-6-12-18)17-23(20,21)14-9-7-13(22-2)8-10-14/h7-10,15,17H,3-6,11-12H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4307 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -2.62295	SlogP: 1.7646	Reactive groups: 0

Topological Properties
Globularity: 0.13469	Sterimol/B1: 2.55853	Sterimol/B2: 4.35975	Sterimol/B3: 5.9322
Sterimol/B4: 6.72541	Sterimol/L: 15.0697

Surface and Volume Properties
Accessible surface: 558.558	Positive charged surface: 379.588	Negative charged surface: 178.97	Volume: 320.375
Hydrophobic surface: 431.866	Hydrophilic surface: 126.692

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.