MMsINC Database Search


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MMsINC code: MMs03289886

Type: Neutral
Formula: C₁₁H₁₅N₃OS

SMILES:

S\C(=N/N=C(\C)/c1ccccc1O)\N(C)C

InChI:

InChI=1/C11H15N3OS/c1-8(12-13-11(16)14(2)3)9-6-4-5-7-10(9)15/h4-7,15H,1-3H3,(H,13,16)/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4491 kcal/mol

Physical Properties
Molecular Weight: 237.327 g/mol	logS: -2.74766	SlogP: 1.9636	Reactive groups: 0

Topological Properties
Globularity: 0.110369	Sterimol/B1: 2.22449	Sterimol/B2: 2.77036	Sterimol/B3: 4.35333
Sterimol/B4: 7.5056	Sterimol/L: 11.9505

Surface and Volume Properties
Accessible surface: 466.095	Positive charged surface: 315.672	Negative charged surface: 150.423	Volume: 230.5
Hydrophobic surface: 353.657	Hydrophilic surface: 112.438

Pharmacophoric Properties
Hydrogen bond donors: 1	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.