MMsINC Database Search


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MMsINC code: MMs00105900

Type: Neutral
Formula: C₁₀H₁₀N₂O₃S

SMILES:

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

InChI:

InChI=1/C10H10N2O3S/c1-8-2-4-9(5-3-8)16(14,15)12-10(13)6-7-11/h2-5H,6H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.37196 kcal/mol

Physical Properties
Molecular Weight: 238.267 g/mol	logS: -2.54327	SlogP: 0.713604	Reactive groups: 0

Topological Properties
Globularity: 0.126695	Sterimol/B1: 2.91249	Sterimol/B2: 4.17392	Sterimol/B3: 4.44981
Sterimol/B4: 5.97991	Sterimol/L: 12.471

Surface and Volume Properties
Accessible surface: 432.429	Positive charged surface: 224.444	Negative charged surface: 207.985	Volume: 206.375
Hydrophobic surface: 251.139	Hydrophilic surface: 181.29

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.