MMsINC Database Search


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MMsINC code: MMs01471653

Type: Ionized
Formula: C₁₆H₂₅N₂O₄S+

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(=O)NCC([NH+]1CCOCC1)(C)C

InChI:

InChI=1/C16H24N2O4S/c1-16(2,18-8-10-22-11-9-18)12-17-15(19)13-4-6-14(7-5-13)23(3,20)21/h4-7H,8-12H2,1-3H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4656 kcal/mol

Physical Properties
Molecular Weight: 341.452 g/mol	logS: -2.4911	SlogP: -0.4864	Reactive groups: 0

Topological Properties
Globularity: 0.0992402	Sterimol/B1: 2.57713	Sterimol/B2: 3.40347	Sterimol/B3: 3.84821
Sterimol/B4: 6.5995	Sterimol/L: 15.4719

Surface and Volume Properties
Accessible surface: 569.146	Positive charged surface: 385.187	Negative charged surface: 183.96	Volume: 324.125
Hydrophobic surface: 432.535	Hydrophilic surface: 136.611

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs01471652
ENAMINE-ZINC03491602