MMsINC Database Search


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MMsINC code: MMs00083560

Type: Neutral
Formula: C₁₇H₁₉NO₃S

SMILES:

S(=O)(=O)(NCC1OCCc2c1cccc2)c1ccc(cc1)C

InChI:

InChI=1/C17H19NO3S/c1-13-6-8-15(9-7-13)22(19,20)18-12-17-16-5-3-2-4-14(16)10-11-21-17/h2-9,17-18H,10-12H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3841 kcal/mol

Physical Properties
Molecular Weight: 317.409 g/mol	logS: -3.79119	SlogP: 2.68279	Reactive groups: 0

Topological Properties
Globularity: 0.161444	Sterimol/B1: 2.67768	Sterimol/B2: 3.17069	Sterimol/B3: 6.38382
Sterimol/B4: 6.47855	Sterimol/L: 14.5002

Surface and Volume Properties
Accessible surface: 560.401	Positive charged surface: 326.868	Negative charged surface: 233.533	Volume: 295.25
Hydrophobic surface: 473.974	Hydrophilic surface: 86.427

Pharmacophoric Properties
Hydrogen bond donors: 1	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.