MMsINC Database Search


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MMsINC code: MMs00234421

Type: Neutral
Formula: C₁₉H₂₁NO₅S₂

SMILES:

S(=O)(=O)(N(C1C=CS(=O)(=O)C1)c1ccc(OCC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C19H21NO5S2/c1-3-25-18-8-6-16(7-9-18)20(17-12-13-26(21,22)14-17)27(23,24)19-10-4-15(2)5-11-19/h4-13,17H,3,14H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7171 kcal/mol

Physical Properties
Molecular Weight: 407.511 g/mol	logS: -4.50639	SlogP: 2.89972	Reactive groups: 0

Topological Properties
Globularity: 0.12703	Sterimol/B1: 2.98826	Sterimol/B2: 3.81676	Sterimol/B3: 5.18643
Sterimol/B4: 9.40197	Sterimol/L: 16.6362

Surface and Volume Properties
Accessible surface: 629.903	Positive charged surface: 338.895	Negative charged surface: 291.008	Volume: 356.5
Hydrophobic surface: 467.192	Hydrophilic surface: 162.711

Pharmacophoric Properties
Hydrogen bond donors: 0	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.