MMsINC Database Search


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MMsINC code: MMs01356794

Type: Neutral
Formula: C₁₉H₁₅N₃OS

SMILES:

s1cccc1CC(=O)Nc1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H15N3OS/c23-18(12-13-6-5-11-24-13)20-15-8-2-1-7-14(15)19-21-16-9-3-4-10-17(16)22-19/h1-11H,12H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1397 kcal/mol

Physical Properties
Molecular Weight: 333.415 g/mol	logS: -6.32837	SlogP: 4.47257	Reactive groups: 0

Topological Properties
Globularity: 0.0293364	Sterimol/B1: 2.48168	Sterimol/B2: 3.07957	Sterimol/B3: 3.80472
Sterimol/B4: 9.98884	Sterimol/L: 16.9193

Surface and Volume Properties
Accessible surface: 580.602	Positive charged surface: 308.014	Negative charged surface: 272.588	Volume: 311.25
Hydrophobic surface: 529.239	Hydrophilic surface: 51.363

Pharmacophoric Properties
Hydrogen bond donors: 3	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.