MMsINC Database Search


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MMsINC code: MMs03233475

Type: Neutral
Formula: C₁₂H₁₄N₂OS

SMILES:

S(CC=C)c1nc2cc(OC)ccc2n1C

InChI:

InChI=1/C12H14N2OS/c1-4-7-16-12-13-10-8-9(15-3)5-6-11(10)14(12)2/h4-6,8H,1,7H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6121 kcal/mol

Physical Properties
Molecular Weight: 234.323 g/mol	logS: -3.86834	SlogP: 3.2192	Reactive groups: 0

Topological Properties
Globularity: 0.0231776	Sterimol/B1: 1.99965	Sterimol/B2: 2.79813	Sterimol/B3: 2.81878
Sterimol/B4: 6.94849	Sterimol/L: 15.9325

Surface and Volume Properties
Accessible surface: 467.266	Positive charged surface: 318.582	Negative charged surface: 148.684	Volume: 230.125
Hydrophobic surface: 348.271	Hydrophilic surface: 118.995

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.