MMsINC Database Search


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MMsINC code: MMs00138257

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)NC2CCCCCC2)C(=O)c2c1cccc2

InChI:

InChI=1/C16H20N2O4S/c19-15(17-12-7-3-1-2-4-8-12)11-18-16(20)13-9-5-6-10-14(13)23(18,21)22/h5-6,9-10,12H,1-4,7-8,11H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9872 kcal/mol

Physical Properties
Molecular Weight: 336.412 g/mol	logS: -3.9854	SlogP: 1.6701	Reactive groups: 0

Topological Properties
Globularity: 0.0917244	Sterimol/B1: 2.56601	Sterimol/B2: 3.57261	Sterimol/B3: 4.70939
Sterimol/B4: 6.01291	Sterimol/L: 16.6123

Surface and Volume Properties
Accessible surface: 559.886	Positive charged surface: 338.16	Negative charged surface: 221.726	Volume: 299.625
Hydrophobic surface: 421.77	Hydrophilic surface: 138.116

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.