MMsINC Database Search


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MMsINC code: MMs03039312

Type: Ionized
Formula: C₁₃H₂₁N₂O₃S+

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(O)CN1CC[NH2+]CC1

InChI:

InChI=1/C13H20N2O3S/c1-19(17,18)12-4-2-11(3-5-12)13(16)10-15-8-6-14-7-9-15/h2-5,13-14,16H,6-10H2,1H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9193 kcal/mol

Physical Properties
Molecular Weight: 285.388 g/mol	logS: -1.08587	SlogP: -0.902	Reactive groups: 0

Topological Properties
Globularity: 0.0726072	Sterimol/B1: 2.4198	Sterimol/B2: 2.69433	Sterimol/B3: 4.53673
Sterimol/B4: 5.01019	Sterimol/L: 16.187

Surface and Volume Properties
Accessible surface: 515.076	Positive charged surface: 358.104	Negative charged surface: 156.972	Volume: 269.625
Hydrophobic surface: 359.261	Hydrophilic surface: 155.815

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs03039311
PUBCHEM-ZINC03677252