MMsINC Database Search


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MMsINC code: MMs01986965

Type: Neutral
Formula: C₁₆H₂₅NO₄S

SMILES:

S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(OCCCC)cc1

InChI:

InChI=1/C16H25NO4S/c1-4-5-10-20-15-6-8-16(9-7-15)22(18,19)17-11-13(2)21-14(3)12-17/h6-9,13-14H,4-5,10-12H2,1-3H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7799 kcal/mol

Physical Properties
Molecular Weight: 327.445 g/mol	logS: -3.33892	SlogP: 2.6634	Reactive groups: 0

Topological Properties
Globularity: 0.041236	Sterimol/B1: 3.02179	Sterimol/B2: 4.25934	Sterimol/B3: 4.77589
Sterimol/B4: 5.23927	Sterimol/L: 18.5017

Surface and Volume Properties
Accessible surface: 589.377	Positive charged surface: 398.208	Negative charged surface: 191.17	Volume: 314
Hydrophobic surface: 458.775	Hydrophilic surface: 130.602

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.