MMsINC Database Search


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MMsINC code: MMs02249896

Type: Neutral
Formula: C₉H₈N₂O₃S₂

SMILES:

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

InChI:

InChI=1/C9H8N2O3S2/c1-7(12)11-16(13,14)9-4-2-8(3-5-9)10-6-15/h2-5H,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.67426 kcal/mol

Physical Properties
Molecular Weight: 256.306 g/mol	logS: -3.00101	SlogP: 1.2457	Reactive groups: 1

Topological Properties
Globularity: 0.132889	Sterimol/B1: 2.51572	Sterimol/B2: 3.50482	Sterimol/B3: 5.04622
Sterimol/B4: 5.89506	Sterimol/L: 13.5862

Surface and Volume Properties
Accessible surface: 428.327	Positive charged surface: 180.763	Negative charged surface: 247.564	Volume: 206.75
Hydrophobic surface: 205.274	Hydrophilic surface: 223.053

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.