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MMsINC code: MMs01650173

Type: Neutral
Formula: C₁₂H₂₀N₃O₃S+

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=O)C[NH2+]CC)ccc1

InChI:

InChI=1/C12H19N3O3S/c1-4-13-9-12(16)14-10-6-5-7-11(8-10)19(17,18)15(2)3/h5-8,13H,4,9H2,1-3H3,(H,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2537 kcal/mol

Physical Properties
Molecular Weight: 286.376 g/mol	logS: -1.57029	SlogP: -0.5413	Reactive groups: 0

Topological Properties
Globularity: 0.0431411	Sterimol/B1: 2.69611	Sterimol/B2: 4.20752	Sterimol/B3: 4.34481
Sterimol/B4: 5.14088	Sterimol/L: 17.1091

Surface and Volume Properties
Accessible surface: 530.575	Positive charged surface: 379.511	Negative charged surface: 151.064	Volume: 271.625
Hydrophobic surface: 364.507	Hydrophilic surface: 166.068

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

MMs01650174
ENAMINE-ZINC06045765