MMsINC Database Search


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MMsINC code: MMs02667820

Type: Neutral
Formula: C₁₇H₂₇NO₃S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1cc(C(C)C)c(OC)cc1C

InChI:

InChI=1/C17H27NO3S/c1-12(2)15-11-17(13(3)10-16(15)21-4)22(19,20)18-14-8-6-5-7-9-14/h10-12,14,18H,5-9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6474 kcal/mol

Physical Properties
Molecular Weight: 325.473 g/mol	logS: -4.09576	SlogP: 3.73802	Reactive groups: 0

Topological Properties
Globularity: 0.211904	Sterimol/B1: 2.32525	Sterimol/B2: 4.11744	Sterimol/B3: 5.1884
Sterimol/B4: 8.26982	Sterimol/L: 13.6126

Surface and Volume Properties
Accessible surface: 567.093	Positive charged surface: 404.475	Negative charged surface: 162.618	Volume: 321.125
Hydrophobic surface: 458.152	Hydrophilic surface: 108.941

Pharmacophoric Properties
Hydrogen bond donors: 1	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.