MMsINC Database Search


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MMsINC code: MMs02234990

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0635 kcal/mol

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

Topological Properties
Globularity: 0.159807	Sterimol/B1: 2.66859	Sterimol/B2: 3.26219	Sterimol/B3: 5.27974
Sterimol/B4: 6.36923	Sterimol/L: 14.6499

Surface and Volume Properties
Accessible surface: 512.135	Positive charged surface: 301.202	Negative charged surface: 210.933	Volume: 289.375
Hydrophobic surface: 379.434	Hydrophilic surface: 132.701

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:

MMs02234989
NCID-ZINC01576431