MMsINC Database Search


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MMsINC code: MMs01056012

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S

SMILES:

s1cccc1CNCc1c2c([nH]c1C(O)=O)cc(OC)cc2

InChI:

InChI=1/C16H16N2O3S/c1-21-10-4-5-12-13(9-17-8-11-3-2-6-22-11)15(16(19)20)18-14(12)7-10/h2-7,17-18H,8-9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1756 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -3.16255	SlogP: 3.7588	Reactive groups: 0

Topological Properties
Globularity: 0.0794708	Sterimol/B1: 2.86336	Sterimol/B2: 2.98512	Sterimol/B3: 3.96275
Sterimol/B4: 8.78108	Sterimol/L: 16.0395

Surface and Volume Properties
Accessible surface: 565.398	Positive charged surface: 336.515	Negative charged surface: 223.754	Volume: 292.25
Hydrophobic surface: 419.23	Hydrophilic surface: 146.168

Pharmacophoric Properties
Hydrogen bond donors: 4	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.