MMsINC Database Search


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MMsINC code: MMs02058543

Type: Neutral
Formula: C₁₅H₁₉NO₅S₂

SMILES:

S(=O)(=O)(C(CNS(=O)(=O)CC)c1occc1)c1ccc(cc1)C

InChI:

InChI=1/C15H19NO5S2/c1-3-22(17,18)16-11-15(14-5-4-10-21-14)23(19,20)13-8-6-12(2)7-9-13/h4-10,15-16H,3,11H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4171 kcal/mol

Physical Properties
Molecular Weight: 357.451 g/mol	logS: -3.65463	SlogP: 2.13782	Reactive groups: 0

Topological Properties
Globularity: 0.0704298	Sterimol/B1: 3.39827	Sterimol/B2: 3.84249	Sterimol/B3: 4.25595
Sterimol/B4: 6.29583	Sterimol/L: 16.5824

Surface and Volume Properties
Accessible surface: 574.677	Positive charged surface: 302.44	Negative charged surface: 272.237	Volume: 309.125
Hydrophobic surface: 428.899	Hydrophilic surface: 145.778

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.