MMsINC Database Search


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MMsINC code: MMs01375074

Type: Ionized
Formula: C₁₅H₂₅N₂O₄S+

SMILES:

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

InChI:

InChI=1/C15H24N2O4S/c1-4-17(5-2)12-11-16-22(19,20)14-9-7-13(8-10-14)15(18)21-6-3/h7-10,16H,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)=30.4996 kcal/mol

Physical Properties
Molecular Weight: 329.441 g/mol	logS: -2.45972	SlogP: 0.0663	Reactive groups: 0

Topological Properties
Globularity: 0.0912603	Sterimol/B1: 2.25672	Sterimol/B2: 4.54026	Sterimol/B3: 5.41154
Sterimol/B4: 6.83376	Sterimol/L: 17.0828

Surface and Volume Properties
Accessible surface: 617.327	Positive charged surface: 411.31	Negative charged surface: 206.017	Volume: 321.875
Hydrophobic surface: 411.539	Hydrophilic surface: 205.788

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01375073
ENAMINE-ZINC03328479