MMsINC Database Search


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MMsINC code: MMs01352468

Type: Neutral
Formula: C₉H₈N₂O₃S₂

SMILES:

S=C(N)CN1S(=O)(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C9H8N2O3S2/c10-8(15)5-11-9(12)6-3-1-2-4-7(6)16(11,13)14/h1-4H,5H2,(H2,10,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3086 kcal/mol

Physical Properties
Molecular Weight: 256.306 g/mol	logS: -3.15842	SlogP: 0.1172	Reactive groups: 0

Topological Properties
Globularity: 0.0717266	Sterimol/B1: 3.04264	Sterimol/B2: 3.41044	Sterimol/B3: 4.10134
Sterimol/B4: 5.04332	Sterimol/L: 12.7692

Surface and Volume Properties
Accessible surface: 412.45	Positive charged surface: 193.017	Negative charged surface: 219.434	Volume: 201
Hydrophobic surface: 193.147	Hydrophilic surface: 219.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.