MMsINC Database Search


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MMsINC code: MMs01661114

Type: Neutral
Formula: C₁₇H₁₆N₂OS

SMILES:

S(CC(=O)c1ccc(cc1)CC)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H16N2OS/c1-2-12-7-9-13(10-8-12)16(20)11-21-17-18-14-5-3-4-6-15(14)19-17/h3-10H,2,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3445 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -6.51611	SlogP: 4.10027	Reactive groups: 0

Topological Properties
Globularity: 0.0126884	Sterimol/B1: 2.07266	Sterimol/B2: 3.18119	Sterimol/B3: 3.46656
Sterimol/B4: 6.27482	Sterimol/L: 18.3404

Surface and Volume Properties
Accessible surface: 556.379	Positive charged surface: 317.518	Negative charged surface: 238.861	Volume: 287.5
Hydrophobic surface: 413.525	Hydrophilic surface: 142.854

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.