MMsINC Database Search


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MMsINC code: MMs00555687

Type: Neutral
Formula: C₉H₁₂N₂O₂S₂

SMILES:

S(=O)(=O)(\N=C(\SC)/N)c1ccc(cc1)C

InChI:

InChI=1/C9H12N2O2S2/c1-7-3-5-8(6-4-7)15(12,13)11-9(10)14-2/h3-6H,1-2H3,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.51939 kcal/mol

Physical Properties
Molecular Weight: 244.339 g/mol	logS: -3.53258	SlogP: 1.36142	Reactive groups: 0

Topological Properties
Globularity: 0.113064	Sterimol/B1: 3.61792	Sterimol/B2: 3.61831	Sterimol/B3: 4.37934
Sterimol/B4: 4.44606	Sterimol/L: 13.3774

Surface and Volume Properties
Accessible surface: 445.536	Positive charged surface: 224.58	Negative charged surface: 220.956	Volume: 212.5
Hydrophobic surface: 290.299	Hydrophilic surface: 155.237

Pharmacophoric Properties
Hydrogen bond donors: 1	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.