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MMsINC code: MMs02839869

Type: Ionized
Formula: C₂₃H₃₀NO₃S+

SMILES:

s1c(ccc1OCC[NH+](CC)CC)C(=O)c1c2c(oc1CCCC)cccc2

InChI:

InChI=1/C23H29NO3S/c1-4-7-11-19-22(17-10-8-9-12-18(17)27-19)23(25)20-13-14-21(28-20)26-16-15-24(5-2)6-3/h8-10,12-14H,4-7,11,15-16H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5757 kcal/mol

Physical Properties
Molecular Weight: 400.563 g/mol	logS: -7.14485	SlogP: 4.37137	Reactive groups: 0

Topological Properties
Globularity: 0.0755582	Sterimol/B1: 2.55217	Sterimol/B2: 4.10403	Sterimol/B3: 4.76264
Sterimol/B4: 9.72014	Sterimol/L: 19.5509

Surface and Volume Properties
Accessible surface: 737.375	Positive charged surface: 508.178	Negative charged surface: 226.579	Volume: 411.375
Hydrophobic surface: 624.151	Hydrophilic surface: 113.224

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

MMs02839868
PUBCHEM-ZINC01997138