MMsINC Database Search


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MMsINC code: MMs00313521

Type: Neutral
Formula: C₁₂H₁₆N₂O₅S₂

SMILES:

S(=O)(=O)(NC1CCS(=O)(=O)C1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C12H16N2O5S2/c1-9(15)13-10-2-4-12(5-3-10)21(18,19)14-11-6-7-20(16,17)8-11/h2-5,11,14H,6-8H2,1H3,(H,13,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2021 kcal/mol

Physical Properties
Molecular Weight: 332.401 g/mol	logS: -1.89409	SlogP: 0.1104	Reactive groups: 0

Topological Properties
Globularity: 0.0830114	Sterimol/B1: 3.15048	Sterimol/B2: 3.3401	Sterimol/B3: 3.77516
Sterimol/B4: 6.32333	Sterimol/L: 16.4469

Surface and Volume Properties
Accessible surface: 528.127	Positive charged surface: 274.69	Negative charged surface: 253.437	Volume: 271.5
Hydrophobic surface: 323.073	Hydrophilic surface: 205.054

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.