MMsINC Database Search


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MMsINC code: MMs01733594

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C14H16N2O2S/c1-10-7-11(2)14(12(3)8-10)19(17,18)16-13-5-4-6-15-9-13/h4-9,16H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.823 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -2.58344	SlogP: 2.80766	Reactive groups: 0

Topological Properties
Globularity: 0.172357	Sterimol/B1: 2.4449	Sterimol/B2: 2.6682	Sterimol/B3: 5.21823
Sterimol/B4: 6.38924	Sterimol/L: 13.3924

Surface and Volume Properties
Accessible surface: 466.03	Positive charged surface: 280.213	Negative charged surface: 185.816	Volume: 253.125
Hydrophobic surface: 386.258	Hydrophilic surface: 79.772

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.