MMsINC Database Search


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MMsINC code: MMs00050988

Type: Ionized
Formula: C₁₄H₁₉N₂O₂S+

SMILES:

S(=O)(=O)(NCCCC[NH3+])c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0093 kcal/mol

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

Topological Properties
Globularity: 0.10929	Sterimol/B1: 2.24504	Sterimol/B2: 3.76107	Sterimol/B3: 4.59104
Sterimol/B4: 7.38743	Sterimol/L: 15.7267

Surface and Volume Properties
Accessible surface: 535.169	Positive charged surface: 339.5	Negative charged surface: 184.398	Volume: 270.5
Hydrophobic surface: 367.555	Hydrophilic surface: 167.614

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:

MMs00050987
APOLLO-ZINC02169536