MMsINC Database Search


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MMsINC code: MMs02421955

Type: Neutral
Formula: C₉H₁₂N₂O₂S₂

SMILES:

S(=O)(=O)(C)c1ccc(cc1)CSC(N)=N

InChI:

InChI=1/C9H12N2O2S2/c1-15(12,13)8-4-2-7(3-5-8)6-14-9(10)11/h2-5H,6H2,1H3,(H3,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.83695 kcal/mol

Physical Properties
Molecular Weight: 244.339 g/mol	logS: -3.02629	SlogP: 1.48317	Reactive groups: 0

Topological Properties
Globularity: 0.063331	Sterimol/B1: 1.49738	Sterimol/B2: 3.61183	Sterimol/B3: 3.62493
Sterimol/B4: 4.9311	Sterimol/L: 15.2102

Surface and Volume Properties
Accessible surface: 443.578	Positive charged surface: 241.058	Negative charged surface: 202.52	Volume: 212.625
Hydrophobic surface: 222.654	Hydrophilic surface: 220.924

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.