MMsINC Database Search


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MMsINC code: MMs01222978

Type: Neutral
Formula: C₈H₁₀N₂OS

SMILES:

S=C(Nc1cc(OC)ccc1)N

InChI:

InChI=1/C8H10N2OS/c1-11-7-4-2-3-6(5-7)10-8(9)12/h2-5H,1H3,(H3,9,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5656 kcal/mol

Physical Properties
Molecular Weight: 182.247 g/mol	logS: -2.61963	SlogP: 1.3507	Reactive groups: 0

Topological Properties
Globularity: 0.0319833	Sterimol/B1: 2.69973	Sterimol/B2: 2.78786	Sterimol/B3: 3.31348
Sterimol/B4: 5.04675	Sterimol/L: 12.5004

Surface and Volume Properties
Accessible surface: 374.259	Positive charged surface: 239.932	Negative charged surface: 134.327	Volume: 169
Hydrophobic surface: 214.431	Hydrophilic surface: 159.828

Pharmacophoric Properties
Hydrogen bond donors: 2	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.