MMsINC Database Search


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MMsINC code: MMs01613336

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(NC(=O)c2oc3c(c2)cccc3)ccc1C

InChI:

InChI=1/C20H22N2O4S/c1-4-22(5-2)27(24,25)19-13-16(11-10-14(19)3)21-20(23)18-12-15-8-6-7-9-17(15)26-18/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)=64.572 kcal/mol

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

Topological Properties
Globularity: 0.0715041	Sterimol/B1: 2.55634	Sterimol/B2: 3.9378	Sterimol/B3: 5.701
Sterimol/B4: 7.33821	Sterimol/L: 16.9737

Surface and Volume Properties
Accessible surface: 638.219	Positive charged surface: 378.427	Negative charged surface: 254.675	Volume: 358.5
Hydrophobic surface: 501.907	Hydrophilic surface: 136.312

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.