MMsINC Database Search


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MMsINC code: MMs02487781

Type: Ionized
Formula: C₁₅H₂₂NO₃S+

SMILES:

S1(OC(=C(C)C([NH+](CC)CC)C1)c1ccccc1)(=O)=O

InChI:

InChI=1/C15H21NO3S/c1-4-16(5-2)14-11-20(17,18)19-15(12(14)3)13-9-7-6-8-10-13/h6-10,14H,4-5,11H2,1-3H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9898 kcal/mol

Physical Properties
Molecular Weight: 296.411 g/mol	logS: -2.86747	SlogP: 1.0709	Reactive groups: 1

Topological Properties
Globularity: 0.150389	Sterimol/B1: 2.19714	Sterimol/B2: 3.65353	Sterimol/B3: 4.49991
Sterimol/B4: 8.06721	Sterimol/L: 14.3022

Surface and Volume Properties
Accessible surface: 517.171	Positive charged surface: 299.215	Negative charged surface: 217.956	Volume: 289.75
Hydrophobic surface: 380.797	Hydrophilic surface: 136.374

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02487780
NCID-ZINC05706960