MMsINC Database Search


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MMsINC code: MMs00582420

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S

SMILES:

s1c2cc(NC(=O)c3c(OC)cccc3OC)ccc2nc1C

InChI:

InChI=1/C17H16N2O3S/c1-10-18-12-8-7-11(9-15(12)23-10)19-17(20)16-13(21-2)5-4-6-14(16)22-3/h4-9H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9407 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -4.13303	SlogP: 3.87422	Reactive groups: 0

Topological Properties
Globularity: 0.0559723	Sterimol/B1: 2.65955	Sterimol/B2: 4.72184	Sterimol/B3: 5.57036
Sterimol/B4: 6.23378	Sterimol/L: 16.9542

Surface and Volume Properties
Accessible surface: 584.739	Positive charged surface: 382.169	Negative charged surface: 202.57	Volume: 303.5
Hydrophobic surface: 516.941	Hydrophilic surface: 67.798

Pharmacophoric Properties
Hydrogen bond donors: 1	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.