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MMsINC code: MMs02287293

Type: Ionized
Formula: C₁₈H₃₀NO₃S+

SMILES:

s1cccc1C(C(OCC[NH+](CC)CC)=O)C1(O)CCCCC1

InChI:

InChI=1/C18H29NO3S/c1-3-19(4-2)12-13-22-17(20)16(15-9-8-14-23-15)18(21)10-6-5-7-11-18/h8-9,14,16,21H,3-7,10-13H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4337 kcal/mol

Physical Properties
Molecular Weight: 340.508 g/mol	logS: -3.30583	SlogP: 1.9948	Reactive groups: 0

Topological Properties
Globularity: 0.169538	Sterimol/B1: 2.35746	Sterimol/B2: 4.71494	Sterimol/B3: 5.71726
Sterimol/B4: 7.10641	Sterimol/L: 13.1613

Surface and Volume Properties
Accessible surface: 593.494	Positive charged surface: 418.347	Negative charged surface: 175.147	Volume: 351
Hydrophobic surface: 495.818	Hydrophilic surface: 97.676

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02287292
NCID-ZINC01646659