MMsINC Database Search


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MMsINC code: MMs01402556

Type: Neutral
Formula: C₁₈H₁₅N₃OS

SMILES:

S(CC#N)C1=Nc2c(cccc2)C(=O)N1c1c(cccc1C)C

InChI:

InChI=1/C18H15N3OS/c1-12-6-5-7-13(2)16(12)21-17(22)14-8-3-4-9-15(14)20-18(21)23-11-10-19/h3-9H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3421 kcal/mol

Physical Properties
Molecular Weight: 321.404 g/mol	logS: -5.65547	SlogP: 4.20812	Reactive groups: 0

Topological Properties
Globularity: 0.251648	Sterimol/B1: 2.24345	Sterimol/B2: 4.0675	Sterimol/B3: 7.26151
Sterimol/B4: 8.41179	Sterimol/L: 14.1845

Surface and Volume Properties
Accessible surface: 546.183	Positive charged surface: 297.568	Negative charged surface: 248.615	Volume: 306.875
Hydrophobic surface: 418.625	Hydrophilic surface: 127.558

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.