MMsINC Database Search


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MMsINC code: MMs00111545

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(CC(=O)NCCc1ccccc1)c1oc2c(n1)cccc2

InChI:

InChI=1/C17H16N2O2S/c20-16(18-11-10-13-6-2-1-3-7-13)12-22-17-19-14-8-4-5-9-15(14)21-17/h1-9H,10-12H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0281 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -5.63997	SlogP: 3.27877	Reactive groups: 0

Topological Properties
Globularity: 0.0252149	Sterimol/B1: 3.61712	Sterimol/B2: 3.61912	Sterimol/B3: 3.87911
Sterimol/B4: 4.18196	Sterimol/L: 20.8704

Surface and Volume Properties
Accessible surface: 589.417	Positive charged surface: 337.223	Negative charged surface: 252.195	Volume: 297
Hydrophobic surface: 458.256	Hydrophilic surface: 131.161

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.