MMsINC Database Search


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MMsINC code: MMs00127223

Type: Neutral
Formula: C₁₅H₂₃NO₃S

SMILES:

S(=O)(=O)(N1CCCCC1CC)c1ccc(OCC)cc1

InChI:

InChI=1/C15H23NO3S/c1-3-13-7-5-6-12-16(13)20(17,18)15-10-8-14(9-11-15)19-4-2/h8-11,13H,3-7,12H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2616 kcal/mol

Physical Properties
Molecular Weight: 297.419 g/mol	logS: -2.95916	SlogP: 3.0385	Reactive groups: 0

Topological Properties
Globularity: 0.158164	Sterimol/B1: 2.22662	Sterimol/B2: 4.30444	Sterimol/B3: 4.68822
Sterimol/B4: 7.50214	Sterimol/L: 14.0634

Surface and Volume Properties
Accessible surface: 520.239	Positive charged surface: 351.862	Negative charged surface: 168.377	Volume: 285.25
Hydrophobic surface: 413.815	Hydrophilic surface: 106.424

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.