MMsINC Database Search


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MMsINC code: MMs02688023

Type: Neutral
Formula: C₁₃H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCC(C)C)c1ccc(cc1)CCC(=O)N

InChI:

InChI=1/C13H20N2O3S/c1-10(2)9-15-19(17,18)12-6-3-11(4-7-12)5-8-13(14)16/h3-4,6-7,10,15H,5,8-9H2,1-2H3,(H2,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.27907 kcal/mol

Physical Properties
Molecular Weight: 284.38 g/mol	logS: -2.14912	SlogP: 1.03877	Reactive groups: 0

Topological Properties
Globularity: 0.0744937	Sterimol/B1: 1.969	Sterimol/B2: 3.6107	Sterimol/B3: 5.61191
Sterimol/B4: 5.64846	Sterimol/L: 16.68

Surface and Volume Properties
Accessible surface: 533.076	Positive charged surface: 328.519	Negative charged surface: 204.557	Volume: 269.5
Hydrophobic surface: 304.937	Hydrophilic surface: 228.139

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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: no related molecules available.