MMsINC Database Search


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MMsINC code: MMs03082917

Type: Ionized
Formula: C₁₄H₁₉N₂O₂S+

SMILES:

S(=O)(=O)(NCCCC[NH3+])c1c2c(ccc1)cccc2

InChI:

InChI=1/C14H18N2O2S/c15-10-3-4-11-16-19(17,18)14-9-5-7-12-6-1-2-8-13(12)14/h1-2,5-9,16H,3-4,10-11,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9119 kcal/mol

Physical Properties
Molecular Weight: 279.384 g/mol	logS: -3.17125	SlogP: 1.1402	Reactive groups: 0

Topological Properties
Globularity: 0.171913	Sterimol/B1: 2.55662	Sterimol/B2: 3.20404	Sterimol/B3: 5.89922
Sterimol/B4: 7.15321	Sterimol/L: 14.0122

Surface and Volume Properties
Accessible surface: 517.111	Positive charged surface: 331.507	Negative charged surface: 178.473	Volume: 269.25
Hydrophobic surface: 357.906	Hydrophilic surface: 159.205

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs03082916
PUBCHEM-ZINC03875289