MMsINC Database Search


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MMsINC code: MMs02889547

Type: Neutral
Formula: C₁₁H₁₂N₂OS

SMILES:

S(CC=C)c1[nH]c2c(n1)cc(OC)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9514 kcal/mol

Physical Properties
Molecular Weight: 220.296 g/mol	logS: -3.97433	SlogP: 2.8496	Reactive groups: 0

Topological Properties
Globularity: 0.0193291	Sterimol/B1: 2.5101	Sterimol/B2: 2.74091	Sterimol/B3: 2.85867
Sterimol/B4: 5.27727	Sterimol/L: 15.9112

Surface and Volume Properties
Accessible surface: 449.799	Positive charged surface: 285.643	Negative charged surface: 164.156	Volume: 210.25
Hydrophobic surface: 295.087	Hydrophilic surface: 154.712

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.