MMsINC Database Search


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MMsINC code: MMs00610472

Type: Neutral
Formula: C₉H₁₀N₂OS

SMILES:

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

InChI:

InChI=1/C9H10N2OS/c1-12-6-3-4-7-8(5-6)11-9(10-7)13-2/h3-5H,1-2H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8483 kcal/mol

Physical Properties
Molecular Weight: 194.258 g/mol	logS: -3.4781	SlogP: 2.2934	Reactive groups: 0

Topological Properties
Globularity: 0.0133542	Sterimol/B1: 2.37544	Sterimol/B2: 2.37549	Sterimol/B3: 2.88125
Sterimol/B4: 4.99151	Sterimol/L: 13.8113

Surface and Volume Properties
Accessible surface: 395.477	Positive charged surface: 249.315	Negative charged surface: 146.161	Volume: 180.25
Hydrophobic surface: 288.542	Hydrophilic surface: 106.935

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.