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MMsINC code: MMs02632098

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(C(C(O)=O)C)c1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C17H16N2O2S/c1-12(16(20)21)22-17-18-14-9-5-6-10-15(14)19(17)11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.169 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -5.41268	SlogP: 3.9162	Reactive groups: 0

Topological Properties
Globularity: 0.105429	Sterimol/B1: 3.21101	Sterimol/B2: 3.65662	Sterimol/B3: 5.73892
Sterimol/B4: 6.79677	Sterimol/L: 13.6581

Surface and Volume Properties
Accessible surface: 539.152	Positive charged surface: 304.756	Negative charged surface: 234.396	Volume: 294.375
Hydrophobic surface: 384.965	Hydrophilic surface: 154.187

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02632099
PUBCHEM-ZINC00084760