MMsINC Database Search


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MMsINC code: MMs02058544

Type: Neutral
Formula: C₁₉H₁₉NO₅S₂

SMILES:

S(=O)(=O)(C(CNS(=O)(=O)c1ccccc1)c1occc1)c1ccc(cc1)C

InChI:

InChI=1/C19H19NO5S2/c1-15-9-11-16(12-10-15)26(21,22)19(18-8-5-13-25-18)14-20-27(23,24)17-6-3-2-4-7-17/h2-13,19-20H,14H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3638 kcal/mol

Physical Properties
Molecular Weight: 405.495 g/mol	logS: -5.15128	SlogP: 3.17702	Reactive groups: 0

Topological Properties
Globularity: 0.0734297	Sterimol/B1: 2.96676	Sterimol/B2: 4.20883	Sterimol/B3: 5.02636
Sterimol/B4: 6.29971	Sterimol/L: 17.731

Surface and Volume Properties
Accessible surface: 629.555	Positive charged surface: 311.26	Negative charged surface: 318.295	Volume: 356
Hydrophobic surface: 509.139	Hydrophilic surface: 120.416

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.