MMsINC Database Search


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MMsINC code: MMs02352291

Type: Neutral
Formula: C₁₁H₁₂N₂O₄S

SMILES:

S1(=O)(=O)NC(=O)C(NC(=O)C)C1c1ccccc1

InChI:

InChI=1/C11H12N2O4S/c1-7(14)12-9-10(8-5-3-2-4-6-8)18(16,17)13-11(9)15/h2-6,9-10H,1H3,(H,12,14)(H,13,15)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8701 kcal/mol

Physical Properties
Molecular Weight: 268.293 g/mol	logS: -2.08287	SlogP: -0.2125	Reactive groups: 0

Topological Properties
Globularity: 0.188776	Sterimol/B1: 2.25765	Sterimol/B2: 3.62036	Sterimol/B3: 3.78011
Sterimol/B4: 7.39365	Sterimol/L: 11.8105

Surface and Volume Properties
Accessible surface: 446.555	Positive charged surface: 226.785	Negative charged surface: 219.77	Volume: 223.5
Hydrophobic surface: 264.82	Hydrophilic surface: 181.735

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.