MMsINC Database Search


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MMsINC code: MMs01715212

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S₂

SMILES:

s1cccc1CN(C(=O)CN(S(=O)(=O)c1ccc(cc1)C)C)C

InChI:

InChI=1/C16H20N2O3S2/c1-13-6-8-15(9-7-13)23(20,21)18(3)12-16(19)17(2)11-14-5-4-10-22-14/h4-10H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9963 kcal/mol

Physical Properties
Molecular Weight: 352.479 g/mol	logS: -3.41351	SlogP: 2.60202	Reactive groups: 0

Topological Properties
Globularity: 0.207152	Sterimol/B1: 2.14463	Sterimol/B2: 4.21429	Sterimol/B3: 4.78911
Sterimol/B4: 8.27064	Sterimol/L: 14.6152

Surface and Volume Properties
Accessible surface: 575.333	Positive charged surface: 349.679	Negative charged surface: 225.655	Volume: 322.5
Hydrophobic surface: 499.046	Hydrophilic surface: 76.287

Pharmacophoric Properties
Hydrogen bond donors: 0	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.