MMsINC Database Search


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MMsINC code: MMs02104831

Type: Neutral
Formula: C₁₂H₁₂N₂O₂S₂

SMILES:

s1cccc1CNS(=O)(=O)\C=C\c1ccncc1

InChI:

InChI=1/C12H12N2O2S2/c15-18(16,14-10-12-2-1-8-17-12)9-5-11-3-6-13-7-4-11/h1-9,14H,10H2/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.7812 kcal/mol

Physical Properties
Molecular Weight: 280.372 g/mol	logS: -1.7559	SlogP: 2.4998	Reactive groups: 0

Topological Properties
Globularity: 0.0708172	Sterimol/B1: 2.38569	Sterimol/B2: 2.65819	Sterimol/B3: 4.374
Sterimol/B4: 6.12607	Sterimol/L: 16.2673

Surface and Volume Properties
Accessible surface: 502.227	Positive charged surface: 261.531	Negative charged surface: 240.696	Volume: 246.5
Hydrophobic surface: 392.773	Hydrophilic surface: 109.454

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.