MMsINC Database Search


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MMsINC code: MMs00115502

Type: Neutral
Formula: C₁₆H₂₁NO₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1c2c(cccc2)c(OCC)cc1

InChI:

InChI=1/C16H21NO3S/c1-4-17(5-2)21(18,19)16-12-11-15(20-6-3)13-9-7-8-10-14(13)16/h7-12H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5646 kcal/mol

Physical Properties
Molecular Weight: 307.414 g/mol	logS: -4.20833	SlogP: 3.269	Reactive groups: 0

Topological Properties
Globularity: 0.0873463	Sterimol/B1: 2.29749	Sterimol/B2: 4.34834	Sterimol/B3: 5.52722
Sterimol/B4: 6.10628	Sterimol/L: 14.6425

Surface and Volume Properties
Accessible surface: 521.157	Positive charged surface: 328.224	Negative charged surface: 185.32	Volume: 293.25
Hydrophobic surface: 407.983	Hydrophilic surface: 113.174

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.