MMsINC Database Search


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MMsINC code: MMs01285556

Type: Neutral
Formula: C₁₆H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)N1CCOCC1)c1ccc(cc1)C

InChI:

InChI=1/C16H22N2O4S/c1-13-4-6-14(7-5-13)23(20,21)18-8-2-3-15(18)16(19)17-9-11-22-12-10-17/h4-7,15H,2-3,8-12H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5422 kcal/mol

Physical Properties
Molecular Weight: 338.428 g/mol	logS: -2.6828	SlogP: 1.00692	Reactive groups: 0

Topological Properties
Globularity: 0.132623	Sterimol/B1: 2.53182	Sterimol/B2: 3.17138	Sterimol/B3: 5.30221
Sterimol/B4: 7.76012	Sterimol/L: 14.5724

Surface and Volume Properties
Accessible surface: 557.596	Positive charged surface: 384.226	Negative charged surface: 173.369	Volume: 311.5
Hydrophobic surface: 483.52	Hydrophilic surface: 74.076

Pharmacophoric Properties
Hydrogen bond donors: 0	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.