MMsINC Database Search


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MMsINC code: MMs02056519

Type: Neutral
Formula: C₁₃H₁₈N₂O₅S₂

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)NC1CCS(=O)(=O)C1

InChI:

InChI=1/C13H18N2O5S2/c1-15(2)22(19,20)12-5-3-4-10(8-12)13(16)14-11-6-7-21(17,18)9-11/h3-5,8,11H,6-7,9H2,1-2H3,(H,14,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1373 kcal/mol

Physical Properties
Molecular Weight: 346.428 g/mol	logS: -1.90635	SlogP: -0.1462	Reactive groups: 0

Topological Properties
Globularity: 0.0629873	Sterimol/B1: 2.12619	Sterimol/B2: 3.08897	Sterimol/B3: 4.42706
Sterimol/B4: 7.25734	Sterimol/L: 16.6265

Surface and Volume Properties
Accessible surface: 554.893	Positive charged surface: 327.903	Negative charged surface: 226.989	Volume: 291.75
Hydrophobic surface: 387.964	Hydrophilic surface: 166.929

Pharmacophoric Properties
Hydrogen bond donors: 1	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.