MMsINC Database Search


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MMsINC code: MMs02293883

Type: Neutral
Formula: C₁₄H₁₂N₂OS

SMILES:

s1c2c(nc1-c1cc(C)c(N)cc1)cc(O)cc2

InChI:

InChI=1/C14H12N2OS/c1-8-6-9(2-4-11(8)15)14-16-12-7-10(17)3-5-13(12)18-14/h2-7,17H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8751 kcal/mol

Physical Properties
Molecular Weight: 256.329 g/mol	logS: -4.27505	SlogP: 3.55952	Reactive groups: 0

Topological Properties
Globularity: 0.00475142	Sterimol/B1: 2.25564	Sterimol/B2: 2.5196	Sterimol/B3: 2.52948
Sterimol/B4: 5.99326	Sterimol/L: 15.0171

Surface and Volume Properties
Accessible surface: 473.454	Positive charged surface: 270.359	Negative charged surface: 203.096	Volume: 237.25
Hydrophobic surface: 345.247	Hydrophilic surface: 128.207

Pharmacophoric Properties
Hydrogen bond donors: 2	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.