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MMsINC code: MMs02848323

Type: Ionized
Formula: C₁₈H₂₄NO₂S+

SMILES:

S(CCC[NH2+]CCC(O)c1ccc(O)cc1)c1ccccc1

InChI:

InChI=1/C18H23NO2S/c20-16-9-7-15(8-10-16)18(21)11-13-19-12-4-14-22-17-5-2-1-3-6-17/h1-3,5-10,18-21H,4,11-14H2/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4245 kcal/mol

Physical Properties
Molecular Weight: 318.461 g/mol	logS: -3.75578	SlogP: 2.657	Reactive groups: 0

Topological Properties
Globularity: 0.0269038	Sterimol/B1: 3.39458	Sterimol/B2: 3.52617	Sterimol/B3: 4.03708
Sterimol/B4: 4.22725	Sterimol/L: 21.9211

Surface and Volume Properties
Accessible surface: 636.222	Positive charged surface: 409.842	Negative charged surface: 226.38	Volume: 328.625
Hydrophobic surface: 482.751	Hydrophilic surface: 153.471

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02848322
PUBCHEM-ZINC02009451