MMsINC Database Search


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MMsINC code: MMs03179986

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CCCC1)CC)c1ccc(OC)cc1

InChI:

InChI=1/C16H24N2O4S/c1-3-18(12-16(19)17-13-6-4-5-7-13)23(20,21)15-10-8-14(22-2)9-11-15/h8-11,13H,3-7,12H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8042 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -2.80452	SlogP: 1.7646	Reactive groups: 0

Topological Properties
Globularity: 0.0585234	Sterimol/B1: 2.54027	Sterimol/B2: 2.60289	Sterimol/B3: 5.26645
Sterimol/B4: 7.34194	Sterimol/L: 18.2876

Surface and Volume Properties
Accessible surface: 589.328	Positive charged surface: 407.773	Negative charged surface: 181.556	Volume: 324.125
Hydrophobic surface: 473.14	Hydrophilic surface: 116.188

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.