MMsINC Database Search


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MMsINC code: MMs02464644

Type: Neutral
Formula: C₁₂H₁₄N₂O₄S

SMILES:

S(=O)(=O)(NC1CC(=O)N(Cc2ccccc2)C1=O)C

InChI:

InChI=1/C12H14N2O4S/c1-19(17,18)13-10-7-11(15)14(12(10)16)8-9-5-3-2-4-6-9/h2-6,10,13H,7-8H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.532 kcal/mol

Physical Properties
Molecular Weight: 282.32 g/mol	logS: -1.65155	SlogP: 0.1297	Reactive groups: 0

Topological Properties
Globularity: 0.159309	Sterimol/B1: 2.67194	Sterimol/B2: 3.46909	Sterimol/B3: 4.41082
Sterimol/B4: 6.85393	Sterimol/L: 12.802

Surface and Volume Properties
Accessible surface: 471.263	Positive charged surface: 255.631	Negative charged surface: 215.632	Volume: 244
Hydrophobic surface: 315.397	Hydrophilic surface: 155.866

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.