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MMsINC code: MMs02854403

Type: Neutral
Formula: C₁₇H₂₅NO₃S

SMILES:

s1cccc1C(O)(C(OCCN(CC)CC)=O)C1CCC=C1

InChI:

InChI=1/C17H25NO3S/c1-3-18(4-2)11-12-21-16(19)17(20,14-8-5-6-9-14)15-10-7-13-22-15/h5,7-8,10,13-14,20H,3-4,6,9,11-12H2,1-2H3/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6694 kcal/mol

Physical Properties
Molecular Weight: 323.457 g/mol	logS: -2.73133	SlogP: 3.0984	Reactive groups: 0

Topological Properties
Globularity: 0.12663	Sterimol/B1: 3.49471	Sterimol/B2: 4.17305	Sterimol/B3: 4.72137
Sterimol/B4: 6.9875	Sterimol/L: 14.0957

Surface and Volume Properties
Accessible surface: 579.57	Positive charged surface: 382.096	Negative charged surface: 197.474	Volume: 322
Hydrophobic surface: 462.576	Hydrophilic surface: 116.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02854404
PUBCHEM-ZINC02018779