MMsINC Database Search


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MMsINC code: MMs02683348

Type: Neutral
Formula: C₁₇H₂₁NO₄S

SMILES:

S(=O)(=O)(NCC1OCCC1)c1cc2c(cc(OCC)cc2)cc1

InChI:

InChI=1/C17H21NO4S/c1-2-21-15-7-5-14-11-17(8-6-13(14)10-15)23(19,20)18-12-16-4-3-9-22-16/h5-8,10-11,16,18H,2-4,9,12H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2133 kcal/mol

Physical Properties
Molecular Weight: 335.424 g/mol	logS: -4.17335	SlogP: 2.6958	Reactive groups: 0

Topological Properties
Globularity: 0.0584857	Sterimol/B1: 2.54584	Sterimol/B2: 2.91509	Sterimol/B3: 4.59288
Sterimol/B4: 6.7324	Sterimol/L: 19.0847

Surface and Volume Properties
Accessible surface: 596.757	Positive charged surface: 377.697	Negative charged surface: 207.742	Volume: 309.75
Hydrophobic surface: 474.527	Hydrophilic surface: 122.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.