MMsINC Database Search


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MMsINC code: MMs01439134

Type: Neutral
Formula: C₂₁H₂₄N₂O₅S

SMILES:

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

InChI:

InChI=1/C21H24N2O5S/c1-15(2)22-20(24)14-28-21(25)17-8-5-9-19(12-17)29(26,27)23-11-10-16-6-3-4-7-18(16)13-23/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4043 kcal/mol

Physical Properties
Molecular Weight: 416.498 g/mol	logS: -4.45893	SlogP: 2.38137	Reactive groups: 0

Topological Properties
Globularity: 0.0414417	Sterimol/B1: 3.71371	Sterimol/B2: 4.14584	Sterimol/B3: 4.39804
Sterimol/B4: 6.21392	Sterimol/L: 22.3389

Surface and Volume Properties
Accessible surface: 705.804	Positive charged surface: 426.599	Negative charged surface: 279.205	Volume: 382.125
Hydrophobic surface: 525.171	Hydrophilic surface: 180.633

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.