MMsINC Database Search


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MMsINC code: MMs01050542

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S(=O)(=O)(CCC(N1Cc2c(cccc2)C1=O)C(=O)NCc1ccccc1)C

InChI:

InChI=1/C20H22N2O4S/c1-27(25,26)12-11-18(19(23)21-13-15-7-3-2-4-8-15)22-14-16-9-5-6-10-17(16)20(22)24/h2-10,18H,11-14H2,1H3,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.269 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -3.80083	SlogP: 2.2949	Reactive groups: 0

Topological Properties
Globularity: 0.0917434	Sterimol/B1: 2.47133	Sterimol/B2: 3.44485	Sterimol/B3: 4.35945
Sterimol/B4: 9.32917	Sterimol/L: 17.9333

Surface and Volume Properties
Accessible surface: 664.936	Positive charged surface: 366.459	Negative charged surface: 298.477	Volume: 358.75
Hydrophobic surface: 532.999	Hydrophilic surface: 131.937

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.