MMsINC Database Search


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MMsINC code: MMs00582054

Type: Neutral
Formula: C₁₉H₂₅NO₃S

SMILES:

S(=O)(=O)(NC1CCCCC1C)c1c2c(cccc2)c(OCC)cc1

InChI:

InChI=1/C19H25NO3S/c1-3-23-18-12-13-19(16-10-6-5-9-15(16)18)24(21,22)20-17-11-7-4-8-14(17)2/h5-6,9-10,12-14,17,20H,3-4,7-8,11H2,1-2H3/t14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1358 kcal/mol

Physical Properties
Molecular Weight: 347.479 g/mol	logS: -5.15124	SlogP: 4.0955	Reactive groups: 0

Topological Properties
Globularity: 0.180357	Sterimol/B1: 2.48601	Sterimol/B2: 3.4756	Sterimol/B3: 5.84659
Sterimol/B4: 8.03171	Sterimol/L: 14.9371

Surface and Volume Properties
Accessible surface: 569.197	Positive charged surface: 375.547	Negative charged surface: 188.466	Volume: 335.125
Hydrophobic surface: 467.018	Hydrophilic surface: 102.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.