MMsINC Database Search


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MMsINC code: MMs01977229

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S

SMILES:

S(=O)(=O)(CC(=O)NC1CCCCC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H20N2O3S/c19-16(18-12-6-2-1-3-7-12)11-22(20,21)15-10-17-14-9-5-4-8-13(14)15/h4-5,8-10,12,17H,1-3,6-7,11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7698 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -3.45918	SlogP: 2.3905	Reactive groups: 0

Topological Properties
Globularity: 0.0352969	Sterimol/B1: 2.51795	Sterimol/B2: 3.32223	Sterimol/B3: 3.75021
Sterimol/B4: 6.99824	Sterimol/L: 17.2425

Surface and Volume Properties
Accessible surface: 558.162	Positive charged surface: 342.687	Negative charged surface: 210.759	Volume: 297.625
Hydrophobic surface: 415.966	Hydrophilic surface: 142.196

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.