MMsINC Database Search


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MMsINC code: MMs01070656

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1C)-c1onc(C)c1C

InChI:

InChI=1/C16H20N2O3S/c1-11-6-7-14(16-12(2)13(3)17-21-16)10-15(11)22(19,20)18-8-4-5-9-18/h6-7,10H,4-5,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7617 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -3.52668	SlogP: 3.05136	Reactive groups: 0

Topological Properties
Globularity: 0.101317	Sterimol/B1: 2.82355	Sterimol/B2: 3.84495	Sterimol/B3: 4.46981
Sterimol/B4: 6.62546	Sterimol/L: 15.9526

Surface and Volume Properties
Accessible surface: 539.199	Positive charged surface: 322.346	Negative charged surface: 216.853	Volume: 296.875
Hydrophobic surface: 458.566	Hydrophilic surface: 80.633

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.