MMsINC Database Search


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MMsINC code: MMs02226675

Type: Ionized
Formula: C₁₈H₂₄NO₂S+

SMILES:

S(CCC[NH2+]C(C(O)c1ccc(O)cc1)C)c1ccccc1

InChI:

InChI=1/C18H23NO2S/c1-14(18(21)15-8-10-16(20)11-9-15)19-12-5-13-22-17-6-3-2-4-7-17/h2-4,6-11,14,18-21H,5,12-13H2,1H3/p+1/t14-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0606 kcal/mol

Physical Properties
Molecular Weight: 318.461 g/mol	logS: -3.88122	SlogP: 2.6554	Reactive groups: 0

Topological Properties
Globularity: 0.0522495	Sterimol/B1: 2.0401	Sterimol/B2: 3.26886	Sterimol/B3: 4.07601
Sterimol/B4: 8.80326	Sterimol/L: 17.5419

Surface and Volume Properties
Accessible surface: 618.991	Positive charged surface: 390.174	Negative charged surface: 228.817	Volume: 328.375
Hydrophobic surface: 473.874	Hydrophilic surface: 145.117

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

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:

MMs02226674
NCID-ZINC01565066