MMsINC Database Search


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MMsINC code: MMs01746288

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S

SMILES:

s1c2cc(OC)ccc2nc1NC(=O)c1ccccc1OCC

InChI:

InChI=1/C17H16N2O3S/c1-3-22-14-7-5-4-6-12(14)16(20)19-17-18-13-9-8-11(21-2)10-15(13)23-17/h4-10H,3H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.047 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -5.06969	SlogP: 3.9559	Reactive groups: 0

Topological Properties
Globularity: 0.00576507	Sterimol/B1: 2.2541	Sterimol/B2: 2.37725	Sterimol/B3: 2.37933
Sterimol/B4: 8.83315	Sterimol/L: 18.2193

Surface and Volume Properties
Accessible surface: 583.811	Positive charged surface: 365.748	Negative charged surface: 218.063	Volume: 305.75
Hydrophobic surface: 487.179	Hydrophilic surface: 96.632

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.