MMsINC Database Search


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MMsINC code: MMs02093838

Type: Neutral
Formula: C₁₂H₁₀N₂OS

SMILES:

S1C=Cn2c1nc(-c1ccccc1)c2CO

InChI:

InChI=1/C12H10N2OS/c15-8-10-11(9-4-2-1-3-5-9)13-12-14(10)6-7-16-12/h1-7,15H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6967 kcal/mol

Physical Properties
Molecular Weight: 230.291 g/mol	logS: -3.41782	SlogP: 2.8427	Reactive groups: 0

Topological Properties
Globularity: 0.0397183	Sterimol/B1: 2.84271	Sterimol/B2: 2.93366	Sterimol/B3: 4.35441
Sterimol/B4: 4.9418	Sterimol/L: 13.755

Surface and Volume Properties
Accessible surface: 424.981	Positive charged surface: 217.376	Negative charged surface: 207.605	Volume: 214
Hydrophobic surface: 337.31	Hydrophilic surface: 87.671

Pharmacophoric Properties
Hydrogen bond donors: 1	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.