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MMsINC code: MMs01645181

Type: Neutral
Formula: C₁₂H₂₀N₃O₃S+

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)C[NH2+]CC(C)C)cc1

InChI:

InChI=1/C12H19N3O3S/c1-9(2)7-14-8-12(16)15-10-3-5-11(6-4-10)19(13,17)18/h3-6,9,14H,7-8H2,1-2H3,(H,15,16)(H2,13,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.62161 kcal/mol

Physical Properties
Molecular Weight: 286.376 g/mol	logS: -2.28688	SlogP: -0.5081	Reactive groups: 0

Topological Properties
Globularity: 0.0254287	Sterimol/B1: 3.0648	Sterimol/B2: 3.19192	Sterimol/B3: 3.70549
Sterimol/B4: 4.13517	Sterimol/L: 18.0676

Surface and Volume Properties
Accessible surface: 542.106	Positive charged surface: 342.941	Negative charged surface: 199.164	Volume: 270.25
Hydrophobic surface: 305.119	Hydrophilic surface: 236.987

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

MMs01645182
ENAMINE-ZINC05907959