MMsINC Database Search


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MMsINC code: MMs00407823

Type: Ionized
Formula: C₁₁H₁₇N₂O₂S+

SMILES:

S(=O)(=O)(N1CCC([NH3+])CC1)c1ccccc1

InChI:

InChI=1/C11H16N2O2S/c12-10-6-8-13(9-7-10)16(14,15)11-4-2-1-3-5-11/h1-5,10H,6-9,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.40354 kcal/mol

Physical Properties
Molecular Weight: 241.335 g/mol	logS: -1.51779	SlogP: 0.0816	Reactive groups: 0

Topological Properties
Globularity: 0.380712	Sterimol/B1: 2.71223	Sterimol/B2: 3.6481	Sterimol/B3: 3.64863
Sterimol/B4: 6.26174	Sterimol/L: 10.25

Surface and Volume Properties
Accessible surface: 419.542	Positive charged surface: 288.157	Negative charged surface: 131.385	Volume: 224.875
Hydrophobic surface: 292.174	Hydrophilic surface: 127.368

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00407822
ASINEX-ZINC04943281