MMsINC Database Search


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MMsINC code: MMs01439151

Type: Neutral
Formula: C₂₁H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCc2c(C1)cccc2)c1cc(ccc1)C(OCC(=O)NCC=C)=O

InChI:

InChI=1/C21H22N2O5S/c1-2-11-22-20(24)15-28-21(25)17-8-5-9-19(13-17)29(26,27)23-12-10-16-6-3-4-7-18(16)14-23/h2-9,13H,1,10-12,14-15H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9212 kcal/mol

Physical Properties
Molecular Weight: 414.482 g/mol	logS: -4.30074	SlogP: 2.15897	Reactive groups: 0

Topological Properties
Globularity: 0.037083	Sterimol/B1: 2.48166	Sterimol/B2: 3.14831	Sterimol/B3: 5.9311
Sterimol/B4: 6.81733	Sterimol/L: 22.8525

Surface and Volume Properties
Accessible surface: 701.16	Positive charged surface: 408.477	Negative charged surface: 292.683	Volume: 378.375
Hydrophobic surface: 493.111	Hydrophilic surface: 208.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.