MMsINC Database Search


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MMsINC code: MMs00268077

Type: Neutral
Formula: C₁₇H₁₃N₃OS

SMILES:

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

InChI:

InChI=1/C17H13N3OS/c1-12-6-2-5-9-15(12)20-16(21)13-7-3-4-8-14(13)19-17(20)22-11-10-18/h2-9H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.532 kcal/mol

Physical Properties
Molecular Weight: 307.377 g/mol	logS: -5.495	SlogP: 3.8997	Reactive groups: 0

Topological Properties
Globularity: 0.159796	Sterimol/B1: 2.18678	Sterimol/B2: 3.9172	Sterimol/B3: 6.26717
Sterimol/B4: 8.51477	Sterimol/L: 14.1562

Surface and Volume Properties
Accessible surface: 529.533	Positive charged surface: 286.556	Negative charged surface: 242.977	Volume: 286.625
Hydrophobic surface: 391.223	Hydrophilic surface: 138.31

Pharmacophoric Properties
Hydrogen bond donors: 0	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.