MMsINC Database Search


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MMsINC code: MMs03831998

Type: Neutral
Formula: C₁₆H₂₅NO₄S

SMILES:

S(=O)(=O)(N1CCCC1COC)c1ccc(OCCCC)cc1

InChI:

InChI=1/C16H25NO4S/c1-3-4-12-21-15-7-9-16(10-8-15)22(18,19)17-11-5-6-14(17)13-20-2/h7-10,14H,3-6,11-13H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3566 kcal/mol

Physical Properties
Molecular Weight: 327.445 g/mol	logS: -3.08804	SlogP: 2.665	Reactive groups: 0

Topological Properties
Globularity: 0.0881355	Sterimol/B1: 3.27894	Sterimol/B2: 4.7257	Sterimol/B3: 4.926
Sterimol/B4: 5.37261	Sterimol/L: 17.0819

Surface and Volume Properties
Accessible surface: 570.818	Positive charged surface: 417.265	Negative charged surface: 153.553	Volume: 317
Hydrophobic surface: 485.216	Hydrophilic surface: 85.602

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.