MMsINC Database Search


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MMsINC code: MMs01629682

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(NC(=O)c2oc3c(cccc3)c2C)ccc1

InChI:

InChI=1/C20H22N2O4S/c1-4-22(5-2)27(24,25)16-10-8-9-15(13-16)21-20(23)19-14(3)17-11-6-7-12-18(17)26-19/h6-13H,4-5H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0995 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -5.68157	SlogP: 4.02402	Reactive groups: 0

Topological Properties
Globularity: 0.0649185	Sterimol/B1: 2.42132	Sterimol/B2: 2.58368	Sterimol/B3: 5.4418
Sterimol/B4: 7.26673	Sterimol/L: 19.1562

Surface and Volume Properties
Accessible surface: 639.302	Positive charged surface: 378.356	Negative charged surface: 255.809	Volume: 356.375
Hydrophobic surface: 502.739	Hydrophilic surface: 136.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.