MMsINC Database Search


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MMsINC code: MMs00101218

Type: Neutral
Formula: C₁₇H₁₆N₂OS

SMILES:

S(CC)C1=Nc2c(cccc2)C(=O)N1c1ccccc1C

InChI:

InChI=1/C17H16N2OS/c1-3-21-17-18-14-10-6-5-9-13(14)16(20)19(17)15-11-7-4-8-12(15)2/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5907 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -5.44484	SlogP: 4.39602	Reactive groups: 0

Topological Properties
Globularity: 0.164031	Sterimol/B1: 2.36852	Sterimol/B2: 4.10894	Sterimol/B3: 4.33966
Sterimol/B4: 9.40202	Sterimol/L: 14.0938

Surface and Volume Properties
Accessible surface: 527.908	Positive charged surface: 313.538	Negative charged surface: 214.37	Volume: 285.25
Hydrophobic surface: 456.281	Hydrophilic surface: 71.627

Pharmacophoric Properties
Hydrogen bond donors: 0	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.