MMsINC Database Search


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MMsINC code: MMs02364630

Type: Neutral
Formula: C₉H₁₂N₂O₂S₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.6619 kcal/mol

Physical Properties
Molecular Weight: 244.339 g/mol	logS: -2.85558	SlogP: 0.619	Reactive groups: 0

Topological Properties
Globularity: 0.104262	Sterimol/B1: 2.52921	Sterimol/B2: 2.5696	Sterimol/B3: 4.84288
Sterimol/B4: 5.91359	Sterimol/L: 13.8742

Surface and Volume Properties
Accessible surface: 442.616	Positive charged surface: 227.133	Negative charged surface: 215.482	Volume: 211.375
Hydrophobic surface: 205.721	Hydrophilic surface: 236.895

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.