MMsINC Database Search


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MMsINC code: MMs01285996

Type: Neutral
Formula: C₁₅H₂₁NO₄S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1cc2OCCOc2cc1

InChI:

InChI=1/C15H21NO4S/c1-11-7-12(2)10-16(9-11)21(17,18)13-3-4-14-15(8-13)20-6-5-19-14/h3-4,8,11-12H,5-7,9-10H2,1-2H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1027 kcal/mol

Physical Properties
Molecular Weight: 311.402 g/mol	logS: -2.70573	SlogP: 2.1244	Reactive groups: 0

Topological Properties
Globularity: 0.196618	Sterimol/B1: 2.51637	Sterimol/B2: 3.26706	Sterimol/B3: 5.60087
Sterimol/B4: 6.85682	Sterimol/L: 13.6427

Surface and Volume Properties
Accessible surface: 501.006	Positive charged surface: 356.929	Negative charged surface: 144.077	Volume: 285
Hydrophobic surface: 393.048	Hydrophilic surface: 107.958

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.