MMsINC Database Search


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MMsINC code: MMs02358898

Type: Neutral
Formula: C₁₀H₁₂N₂OS

SMILES:

S=C(Nc1cc(O)ccc1)NCC=C

InChI:

InChI=1/C10H12N2OS/c1-2-6-11-10(14)12-8-4-3-5-9(13)7-8/h2-5,7,13H,1,6H2,(H2,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9931 kcal/mol

Physical Properties
Molecular Weight: 208.285 g/mol	logS: -2.77911	SlogP: 1.8646	Reactive groups: 0

Topological Properties
Globularity: 0.023867	Sterimol/B1: 2.17355	Sterimol/B2: 3.59605	Sterimol/B3: 3.76586
Sterimol/B4: 4.0078	Sterimol/L: 14.4879

Surface and Volume Properties
Accessible surface: 428.49	Positive charged surface: 246.82	Negative charged surface: 181.669	Volume: 200.125
Hydrophobic surface: 226.63	Hydrophilic surface: 201.86

Pharmacophoric Properties
Hydrogen bond donors: 3	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.