MMsINC Database Search


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MMsINC code: MMs01323823

Type: Neutral
Formula: C₁₁H₁₂N₂OS

SMILES:

S1CC(=O)N=C1Nc1ccc(cc1C)C

InChI:

InChI=1/C11H12N2OS/c1-7-3-4-9(8(2)5-7)12-11-13-10(14)6-15-11/h3-5H,6H2,1-2H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6235 kcal/mol

Physical Properties
Molecular Weight: 220.296 g/mol	logS: -3.90012	SlogP: 2.34474	Reactive groups: 0

Topological Properties
Globularity: 0.0221439	Sterimol/B1: 2.49928	Sterimol/B2: 2.58462	Sterimol/B3: 2.61002
Sterimol/B4: 6.31281	Sterimol/L: 12.8721

Surface and Volume Properties
Accessible surface: 424.319	Positive charged surface: 238.461	Negative charged surface: 185.858	Volume: 206.5
Hydrophobic surface: 298.035	Hydrophilic surface: 126.284

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.