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MMsINC code: MMs01237611

Type: Neutral
Formula: C₁₂H₁₈N₃O₃S+

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)C[NH+]2CCCC2)cc1

InChI:

InChI=1/C12H17N3O3S/c13-19(17,18)11-5-3-10(4-6-11)14-12(16)9-15-7-1-2-8-15/h3-6H,1-2,7-9H2,(H,14,16)(H2,13,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2318 kcal/mol

Physical Properties
Molecular Weight: 284.36 g/mol	logS: -2.23946	SlogP: -1.0488	Reactive groups: 0

Topological Properties
Globularity: 0.0452598	Sterimol/B1: 2.49584	Sterimol/B2: 2.59144	Sterimol/B3: 3.98357
Sterimol/B4: 5.21518	Sterimol/L: 16.611

Surface and Volume Properties
Accessible surface: 517.743	Positive charged surface: 337.739	Negative charged surface: 180.003	Volume: 256.875
Hydrophobic surface: 318.641	Hydrophilic surface: 199.102

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01237613
ENAMINE-ZINC01036661