MMsINC Database Search


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MMsINC code: MMs00050986

Type: Ionized
Formula: C₁₆H₂₃N₂O₂S+

SMILES:

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

InChI:

InChI=1/C16H22N2O2S/c17-12-5-1-2-6-13-18-21(19,20)16-11-7-9-14-8-3-4-10-15(14)16/h3-4,7-11,18H,1-2,5-6,12-13,17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5188 kcal/mol

Physical Properties
Molecular Weight: 307.438 g/mol	logS: -3.57479	SlogP: 1.9204	Reactive groups: 0

Topological Properties
Globularity: 0.11138	Sterimol/B1: 2.79753	Sterimol/B2: 2.9179	Sterimol/B3: 6.37254
Sterimol/B4: 7.16571	Sterimol/L: 16.6338

Surface and Volume Properties
Accessible surface: 581.986	Positive charged surface: 390.048	Negative charged surface: 183.752	Volume: 303.375
Hydrophobic surface: 423.397	Hydrophilic surface: 158.589

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

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Parent related molecule:

MMs00050985
APOLLO-ZINC02169529