MMsINC Database Search


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MMsINC code: MMs01821506

Type: Ionized
Formula: C₁₆H₂₆NO₃S+

SMILES:

S1CC[NH+](CC1)CCCCOc1c(OC)cccc1OC

InChI:

InChI=1/C16H25NO3S/c1-18-14-6-5-7-15(19-2)16(14)20-11-4-3-8-17-9-12-21-13-10-17/h5-7H,3-4,8-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8471 kcal/mol

Physical Properties
Molecular Weight: 312.454 g/mol	logS: -2.95378	SlogP: 1.4945	Reactive groups: 0

Topological Properties
Globularity: 0.0559523	Sterimol/B1: 2.26693	Sterimol/B2: 3.18067	Sterimol/B3: 3.87197
Sterimol/B4: 9.45315	Sterimol/L: 17.4052

Surface and Volume Properties
Accessible surface: 609.81	Positive charged surface: 498.824	Negative charged surface: 110.986	Volume: 319.375
Hydrophobic surface: 529.667	Hydrophilic surface: 80.143

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:

MMs01821505
IBS-ZINC02275027