MMsINC Database Search


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MMsINC code: MMs00322258

Type: Neutral
Formula: C₁₇H₂₁NO₄S

SMILES:

S(=O)(=O)(NCC1OCCC1)c1c2c(cccc2)c(OCC)cc1

InChI:

InChI=1/C17H21NO4S/c1-2-21-16-9-10-17(15-8-4-3-7-14(15)16)23(19,20)18-12-13-6-5-11-22-13/h3-4,7-10,13,18H,2,5-6,11-12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3913 kcal/mol

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

Topological Properties
Globularity: 0.160886	Sterimol/B1: 2.40608	Sterimol/B2: 2.87298	Sterimol/B3: 6.46716
Sterimol/B4: 7.35842	Sterimol/L: 15.7296

Surface and Volume Properties
Accessible surface: 581.465	Positive charged surface: 378.267	Negative charged surface: 194.251	Volume: 312.125
Hydrophobic surface: 476.218	Hydrophilic surface: 105.247

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.