MMsINC Database Search


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MMsINC code: MMs00045522

Type: Neutral
Formula: C₁₀H₁₀N₂OS₂

SMILES:

s1cc(nc1C)CSc1[n+]([O-])cccc1

InChI:

InChI=1/C10H10N2OS2/c1-8-11-9(6-14-8)7-15-10-4-2-3-5-12(10)13/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1925 kcal/mol

Physical Properties
Molecular Weight: 238.335 g/mol	logS: -2.57543	SlogP: 2.64362	Reactive groups: 0

Topological Properties
Globularity: 0.0718877	Sterimol/B1: 2.498	Sterimol/B2: 3.55032	Sterimol/B3: 4.71187
Sterimol/B4: 5.04994	Sterimol/L: 14.5786

Surface and Volume Properties
Accessible surface: 444.221	Positive charged surface: 204.606	Negative charged surface: 239.615	Volume: 209.375
Hydrophobic surface: 362.252	Hydrophilic surface: 81.969

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.