MMsINC Database Search


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MMsINC code: MMs00850386

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

S(=O)(=O)(NC1CCCC1)c1c2ncccc2ccc1

InChI:

InChI=1/C14H16N2O2S/c17-19(18,16-12-7-1-2-8-12)13-9-3-5-11-6-4-10-15-14(11)13/h3-6,9-10,12,16H,1-2,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9002 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -2.76732	SlogP: 2.4557	Reactive groups: 0

Topological Properties
Globularity: 0.16816	Sterimol/B1: 2.75085	Sterimol/B2: 4.17911	Sterimol/B3: 5.10244
Sterimol/B4: 6.60146	Sterimol/L: 11.9802

Surface and Volume Properties
Accessible surface: 451.885	Positive charged surface: 269.169	Negative charged surface: 178.847	Volume: 251.125
Hydrophobic surface: 366.97	Hydrophilic surface: 84.915

Pharmacophoric Properties
Hydrogen bond donors: 1	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.