MMsINC Database Search


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MMsINC code: MMs01429131

Type: Neutral
Formula: C₁₇H₁₆N₂OS

SMILES:

S(Cc1ccc(cc1)C)C1=Nc2c(cccc2)C(=O)N1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8716 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -5.37512	SlogP: 4.26792	Reactive groups: 0

Topological Properties
Globularity: 0.0433835	Sterimol/B1: 3.61729	Sterimol/B2: 3.61832	Sterimol/B3: 4.81861
Sterimol/B4: 5.5291	Sterimol/L: 17.0288

Surface and Volume Properties
Accessible surface: 548.438	Positive charged surface: 335.476	Negative charged surface: 212.961	Volume: 289.75
Hydrophobic surface: 475.664	Hydrophilic surface: 72.774

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.