MMsINC Database Search


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MMsINC code: MMs02343983

Type: Ionized
Formula: C₁₈H₃₂NO₂S+

SMILES:

S(CC(OCC[NH+](CC)CC)COc1ccccc1C)CC

InChI:

InChI=1/C18H31NO2S/c1-5-19(6-2)12-13-20-17(15-22-7-3)14-21-18-11-9-8-10-16(18)4/h8-11,17H,5-7,12-15H2,1-4H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3247 kcal/mol

Physical Properties
Molecular Weight: 326.525 g/mol	logS: -3.58538	SlogP: 2.43682	Reactive groups: 0

Topological Properties
Globularity: 0.231765	Sterimol/B1: 3.98235	Sterimol/B2: 4.63603	Sterimol/B3: 5.06988
Sterimol/B4: 7.4897	Sterimol/L: 15.321

Surface and Volume Properties
Accessible surface: 607.885	Positive charged surface: 454.552	Negative charged surface: 153.333	Volume: 358.375
Hydrophobic surface: 526.251	Hydrophilic surface: 81.634

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02343982
NCID-ZINC01718681