MMsINC Database Search


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MMsINC code: MMs00121525

Type: Neutral
Formula: C₉H₁₀N₂S₂

SMILES:

s1c2cc(N)ccc2nc1SCC

InChI:

InChI=1/C9H10N2S2/c1-2-12-9-11-7-4-3-6(10)5-8(7)13-9/h3-5H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2865 kcal/mol

Physical Properties
Molecular Weight: 210.325 g/mol	logS: -3.74122	SlogP: 2.9905	Reactive groups: 0

Topological Properties
Globularity: 0.0107409	Sterimol/B1: 2.37458	Sterimol/B2: 2.3759	Sterimol/B3: 3.64717
Sterimol/B4: 4.6671	Sterimol/L: 13.8782

Surface and Volume Properties
Accessible surface: 413.325	Positive charged surface: 237.586	Negative charged surface: 175.739	Volume: 192
Hydrophobic surface: 268.728	Hydrophilic surface: 144.597

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