MMsINC Database Search


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MMsINC code: MMs02141721

Type: Neutral
Formula: C₁₂H₁₂N₂OS

SMILES:

s1cccc1C(=O)NCCc1ccncc1

InChI:

InChI=1/C12H12N2OS/c15-12(11-2-1-9-16-11)14-8-5-10-3-6-13-7-4-10/h1-4,6-7,9H,5,8H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7682 kcal/mol

Physical Properties
Molecular Weight: 232.307 g/mol	logS: -1.90891	SlogP: 2.11557	Reactive groups: 0

Topological Properties
Globularity: 0.0640129	Sterimol/B1: 3.33287	Sterimol/B2: 3.56736	Sterimol/B3: 3.68062
Sterimol/B4: 3.94019	Sterimol/L: 15.3601

Surface and Volume Properties
Accessible surface: 460.286	Positive charged surface: 270.747	Negative charged surface: 189.539	Volume: 222.125
Hydrophobic surface: 397.247	Hydrophilic surface: 63.039

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.