MMsINC Database Search


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MMsINC code: MMs01979185

Type: Neutral
Formula: C₁₇H₁₄N₂O₂S

SMILES:

s1c2c(nc1-c1cc(NC(=O)C3CC3)ccc1O)cccc2

InChI:

InChI=1/C17H14N2O2S/c20-14-8-7-11(18-16(21)10-5-6-10)9-12(14)17-19-13-3-1-2-4-15(13)22-17/h1-4,7-10,20H,5-6H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7655 kcal/mol

Physical Properties
Molecular Weight: 310.377 g/mol	logS: -4.90465	SlogP: 4.0174	Reactive groups: 0

Topological Properties
Globularity: 0.0208607	Sterimol/B1: 2.94406	Sterimol/B2: 3.15597	Sterimol/B3: 4.07603
Sterimol/B4: 6.70381	Sterimol/L: 16.903

Surface and Volume Properties
Accessible surface: 555.917	Positive charged surface: 318.225	Negative charged surface: 237.692	Volume: 288
Hydrophobic surface: 413.888	Hydrophilic surface: 142.029

Pharmacophoric Properties
Hydrogen bond donors: 2	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.