MMsINC Database Search


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MMsINC code: MMs02597381

Type: Neutral
Formula: C₁₂H₁₇N₃O₂S

SMILES:

S\C(=N/N=C\c1cc(OC)c(OC(C)C)cc1)\N

InChI:

InChI=1/C12H17N3O2S/c1-8(2)17-10-5-4-9(6-11(10)16-3)7-14-15-12(13)18/h4-8H,1-3H3,(H3,13,15,18)/b14-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.55 kcal/mol

Physical Properties
Molecular Weight: 267.353 g/mol	logS: -3.77061	SlogP: 2.0608	Reactive groups: 0

Topological Properties
Globularity: 0.0488859	Sterimol/B1: 2.02249	Sterimol/B2: 2.57174	Sterimol/B3: 4.63862
Sterimol/B4: 8.06774	Sterimol/L: 14.628

Surface and Volume Properties
Accessible surface: 512.503	Positive charged surface: 353.077	Negative charged surface: 159.426	Volume: 254.5
Hydrophobic surface: 299.09	Hydrophilic surface: 213.413

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.