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MMsINC code: MMs03210397

Type: Ionized
Formula: C₁₅H₂₇N₂O₃S+

SMILES:

S(=O)(=O)(Nc1cc(ccc1O)CC[NH+](CCC)CCC)C

InChI:

InChI=1/C15H26N2O3S/c1-4-9-17(10-5-2)11-8-13-6-7-15(18)14(12-13)16-21(3,19)20/h6-7,12,16,18H,4-5,8-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9392 kcal/mol

Physical Properties
Molecular Weight: 315.458 g/mol	logS: -1.8274	SlogP: 1.01107	Reactive groups: 0

Topological Properties
Globularity: 0.0623939	Sterimol/B1: 2.96666	Sterimol/B2: 3.131	Sterimol/B3: 3.45754
Sterimol/B4: 8.31122	Sterimol/L: 15.2921

Surface and Volume Properties
Accessible surface: 593.761	Positive charged surface: 398.936	Negative charged surface: 194.825	Volume: 318.375
Hydrophobic surface: 419.441	Hydrophilic surface: 174.32

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03210396
PUBCHEM-ZINC05138403