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MMsINC code: MMs01534823

Type: Neutral
Formula: C₁₂H₁₆N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH2+]CC1)c1cc2CC(=O)Nc2cc1

InChI:

InChI=1/C12H15N3O3S/c16-12-8-9-7-10(1-2-11(9)14-12)19(17,18)15-5-3-13-4-6-15/h1-2,7,13H,3-6,8H2,(H,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9548 kcal/mol

Physical Properties
Molecular Weight: 282.344 g/mol	logS: -1.57579	SlogP: -1.25113	Reactive groups: 0

Topological Properties
Globularity: 0.155581	Sterimol/B1: 2.39483	Sterimol/B2: 3.76622	Sterimol/B3: 4.47563
Sterimol/B4: 5.96747	Sterimol/L: 13.3595

Surface and Volume Properties
Accessible surface: 470.632	Positive charged surface: 332.254	Negative charged surface: 138.379	Volume: 249.625
Hydrophobic surface: 263.053	Hydrophilic surface: 207.579

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

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Ions/Tautomers related molecules

MMs01534824
ENAMINE-ZINC04207220