MMsINC Database Search


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MMsINC code: MMs00127222

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1862 kcal/mol

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

Topological Properties
Globularity: 0.076996	Sterimol/B1: 2.23402	Sterimol/B2: 3.55758	Sterimol/B3: 4.26969
Sterimol/B4: 7.48725	Sterimol/L: 15.6388

Surface and Volume Properties
Accessible surface: 527.144	Positive charged surface: 356.545	Negative charged surface: 170.599	Volume: 286.5
Hydrophobic surface: 428.608	Hydrophilic surface: 98.536

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.