MMsINC Database Search


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MMsINC code: MMs02840244

Type: Ionized
Formula: C₁₈H₃₀NO₂S+

SMILES:

S(CCCC)c1cc(ccc1)C(OCCC[NH+](CC)CC)=O

InChI:

InChI=1/C18H29NO2S/c1-4-7-14-22-17-11-8-10-16(15-17)18(20)21-13-9-12-19(5-2)6-3/h8,10-11,15H,4-7,9,12-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.338 kcal/mol

Physical Properties
Molecular Weight: 324.509 g/mol	logS: -4.5619	SlogP: 3.0504	Reactive groups: 0

Topological Properties
Globularity: 0.0364034	Sterimol/B1: 2.43128	Sterimol/B2: 4.2197	Sterimol/B3: 4.64218
Sterimol/B4: 5.31945	Sterimol/L: 21.6278

Surface and Volume Properties
Accessible surface: 678.884	Positive charged surface: 483.104	Negative charged surface: 195.78	Volume: 351.875
Hydrophobic surface: 525.803	Hydrophilic surface: 153.081

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02840243
PUBCHEM-ZINC01997671