MMsINC Database Search


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MMsINC code: MMs03174088

Type: Neutral
Formula: C₁₇H₂₇NO₃S

SMILES:

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

InChI:

InChI=1/C17H27NO3S/c1-4-10-21-16-11-14(3)17(12-13(16)2)22(19,20)18-15-8-6-5-7-9-15/h11-12,15,18H,4-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6389 kcal/mol

Physical Properties
Molecular Weight: 325.473 g/mol	logS: -3.5943	SlogP: 3.70324	Reactive groups: 0

Topological Properties
Globularity: 0.167611	Sterimol/B1: 2.6754	Sterimol/B2: 3.66233	Sterimol/B3: 5.84786
Sterimol/B4: 6.89095	Sterimol/L: 16.179

Surface and Volume Properties
Accessible surface: 592.427	Positive charged surface: 404.214	Negative charged surface: 188.212	Volume: 322.375
Hydrophobic surface: 500.399	Hydrophilic surface: 92.028

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.