MMsINC Database Search


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MMsINC code: MMs00210006

Type: Neutral
Formula: C₁₆H₁₄N₂S

SMILES:

s1cc(nc1-c1cccnc1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C16H14N2S/c1-11-5-6-13(8-12(11)2)15-10-19-16(18-15)14-4-3-7-17-9-14/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.506 kcal/mol

Physical Properties
Molecular Weight: 266.368 g/mol	logS: -5.02505	SlogP: 4.48894	Reactive groups: 0

Topological Properties
Globularity: 0.00643389	Sterimol/B1: 2.34372	Sterimol/B2: 2.51666	Sterimol/B3: 4.04917
Sterimol/B4: 5.19578	Sterimol/L: 15.9127

Surface and Volume Properties
Accessible surface: 501.393	Positive charged surface: 287.094	Negative charged surface: 214.298	Volume: 263.75
Hydrophobic surface: 474.261	Hydrophilic surface: 27.132

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.