MMsINC Database Search


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MMsINC code: MMs02343777

Type: Ionized
Formula: C₁₅H₂₄NO₄S+

SMILES:

S(=O)(=O)(CC)c1ccc(cc1)C(OCC[NH+](CC)CC)=O

InChI:

InChI=1/C15H23NO4S/c1-4-16(5-2)11-12-20-15(17)13-7-9-14(10-8-13)21(18,19)6-3/h7-10H,4-6,11-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.243 kcal/mol

Physical Properties
Molecular Weight: 314.426 g/mol	logS: -2.76243	SlogP: 0.5617	Reactive groups: 0

Topological Properties
Globularity: 0.0645171	Sterimol/B1: 2.53697	Sterimol/B2: 4.89323	Sterimol/B3: 5.06415
Sterimol/B4: 5.37746	Sterimol/L: 16.5783

Surface and Volume Properties
Accessible surface: 585.426	Positive charged surface: 377.408	Negative charged surface: 208.018	Volume: 308.375
Hydrophobic surface: 410.161	Hydrophilic surface: 175.265

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:

MMs02343776
NCID-ZINC01718401