MMsINC Database Search


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MMsINC code: MMs00105455

Type: Neutral
Formula: C₉H₁₀N₂OS

SMILES:

s1c2cc(O)ccc2nc1N(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7948 kcal/mol

Physical Properties
Molecular Weight: 194.258 g/mol	logS: -2.23719	SlogP: 2.0679	Reactive groups: 0

Topological Properties
Globularity: 0.0171683	Sterimol/B1: 2.43705	Sterimol/B2: 2.52247	Sterimol/B3: 2.76739
Sterimol/B4: 5.12359	Sterimol/L: 12.5829

Surface and Volume Properties
Accessible surface: 386.52	Positive charged surface: 273.681	Negative charged surface: 112.839	Volume: 181.125
Hydrophobic surface: 311.43	Hydrophilic surface: 75.09

Pharmacophoric Properties
Hydrogen bond donors: 1	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.