MMsINC Database Search


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MMsINC code: MMs00612329

Type: Neutral
Formula: C₁₆H₁₄N₂OS

SMILES:

S(Cc1ccccc1)C1=Nc2c(cccc2)C(=O)N1C

InChI:

InChI=1/C16H14N2OS/c1-18-15(19)13-9-5-6-10-14(13)17-16(18)20-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1024 kcal/mol

Physical Properties
Molecular Weight: 282.367 g/mol	logS: -4.9012	SlogP: 3.9595	Reactive groups: 0

Topological Properties
Globularity: 0.0551671	Sterimol/B1: 2.17613	Sterimol/B2: 3.61627	Sterimol/B3: 3.62093
Sterimol/B4: 8.19364	Sterimol/L: 16.1344

Surface and Volume Properties
Accessible surface: 512.634	Positive charged surface: 305.378	Negative charged surface: 207.256	Volume: 272.125
Hydrophobic surface: 443.496	Hydrophilic surface: 69.138

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.