MMsINC Database Search


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MMsINC code: MMs01429654

Type: Neutral
Formula: C₁₃H₁₂N₂O₂S₂

SMILES:

s1cccc1S(=O)(=O)N(Cc1ccccc1C#N)C

InChI:

InChI=1/C13H12N2O2S2/c1-15(19(16,17)13-7-4-8-18-13)10-12-6-3-2-5-11(12)9-14/h2-8H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6387 kcal/mol

Physical Properties
Molecular Weight: 292.383 g/mol	logS: -3.38228	SlogP: 2.70688	Reactive groups: 0

Topological Properties
Globularity: 0.108023	Sterimol/B1: 2.22009	Sterimol/B2: 2.46475	Sterimol/B3: 5.22856
Sterimol/B4: 7.30423	Sterimol/L: 14.6358

Surface and Volume Properties
Accessible surface: 481.44	Positive charged surface: 231.24	Negative charged surface: 250.2	Volume: 256.125
Hydrophobic surface: 361.399	Hydrophilic surface: 120.041

Pharmacophoric Properties
Hydrogen bond donors: 0	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.