MMsINC Database Search


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MMsINC code: MMs01538336

Type: Neutral
Formula: C₁₅H₂₁NO₄S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1cc2OCCOc2cc1

InChI:

InChI=1/C15H21NO4S/c1-11-7-12(2)10-16(9-11)21(17,18)13-3-4-14-15(8-13)20-6-5-19-14/h3-4,8,11-12H,5-7,9-10H2,1-2H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2026 kcal/mol

Physical Properties
Molecular Weight: 311.402 g/mol	logS: -2.70573	SlogP: 2.1244	Reactive groups: 0

Topological Properties
Globularity: 0.187617	Sterimol/B1: 2.45723	Sterimol/B2: 3.74784	Sterimol/B3: 5.62957
Sterimol/B4: 6.73034	Sterimol/L: 13.0994

Surface and Volume Properties
Accessible surface: 501.182	Positive charged surface: 358.675	Negative charged surface: 142.507	Volume: 285.625
Hydrophobic surface: 391.743	Hydrophilic surface: 109.439

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.