MMsINC Database Search


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MMsINC code: MMs00272243

Type: Neutral
Formula: C₁₅H₂₃NO₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(OCCCC)cc1

InChI:

InChI=1/C15H23NO3S/c1-2-3-13-19-14-7-9-15(10-8-14)20(17,18)16-11-5-4-6-12-16/h7-10H,2-6,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9844 kcal/mol

Physical Properties
Molecular Weight: 297.419 g/mol	logS: -3.14717	SlogP: 3.0401	Reactive groups: 0

Topological Properties
Globularity: 0.0500081	Sterimol/B1: 2.87819	Sterimol/B2: 3.63336	Sterimol/B3: 5.03528
Sterimol/B4: 5.08834	Sterimol/L: 17.9519

Surface and Volume Properties
Accessible surface: 555.335	Positive charged surface: 385.068	Negative charged surface: 170.267	Volume: 289.875
Hydrophobic surface: 472.869	Hydrophilic surface: 82.466

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.