MMsINC Database Search


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MMsINC code: MMs00135547

Type: Neutral
Formula: C₁₆H₁₄N₂OS

SMILES:

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

InChI:

InChI=1/C16H14N2OS/c1-11-8-12(5-6-15(11)19-2)14-10-20-16(18-14)13-4-3-7-17-9-13/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2549 kcal/mol

Physical Properties
Molecular Weight: 282.367 g/mol	logS: -4.28806	SlogP: 4.18912	Reactive groups: 0

Topological Properties
Globularity: 0.00543208	Sterimol/B1: 2.00805	Sterimol/B2: 2.38527	Sterimol/B3: 2.51188
Sterimol/B4: 7.4496	Sterimol/L: 17.1182

Surface and Volume Properties
Accessible surface: 517.884	Positive charged surface: 333.746	Negative charged surface: 184.138	Volume: 272.25
Hydrophobic surface: 485.486	Hydrophilic surface: 32.398

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.