MMsINC Database Search


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MMsINC code: MMs02312316

Type: Ionized
Formula: C₁₈H₂₉N₂O₃S+

SMILES:

S1(=O)(=O)N(CCC[NH+](CCCC)CCCC)C(=O)c2c1cccc2

InChI:

InChI=1/C18H28N2O3S/c1-3-5-12-19(13-6-4-2)14-9-15-20-18(21)16-10-7-8-11-17(16)24(20,22)23/h7-8,10-11H,3-6,9,12-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.55248 kcal/mol

Physical Properties
Molecular Weight: 353.507 g/mol	logS: -3.99014	SlogP: 1.7063	Reactive groups: 0

Topological Properties
Globularity: 0.100502	Sterimol/B1: 2.55435	Sterimol/B2: 2.61936	Sterimol/B3: 5.91819
Sterimol/B4: 10.5567	Sterimol/L: 16.8571

Surface and Volume Properties
Accessible surface: 664.92	Positive charged surface: 442.457	Negative charged surface: 222.462	Volume: 356.5
Hydrophobic surface: 508.33	Hydrophilic surface: 156.59

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02312315
NCID-ZINC01677260