MMsINC Database Search


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MMsINC code: MMs03465552

Type: Neutral
Formula: C₉H₁₀N₂OS₂

SMILES:

s1c2c(nc1S(=O)N(C)C)cccc2

InChI:

InChI=1/C9H10N2OS2/c1-11(2)14(12)9-10-7-5-3-4-6-8(7)13-9/h3-6H,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4611 kcal/mol

Physical Properties
Molecular Weight: 226.324 g/mol	logS: -2.73477	SlogP: 1.8805	Reactive groups: 0

Topological Properties
Globularity: 0.0670417	Sterimol/B1: 2.4061	Sterimol/B2: 3.03396	Sterimol/B3: 4.08962
Sterimol/B4: 4.73244	Sterimol/L: 12.6327

Surface and Volume Properties
Accessible surface: 408.792	Positive charged surface: 266.592	Negative charged surface: 142.2	Volume: 197.25
Hydrophobic surface: 339.273	Hydrophilic surface: 69.519

Pharmacophoric Properties
Hydrogen bond donors: 0	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.