MMsINC Database Search


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MMsINC code: MMs01045449

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S1(=O)(=O)Cc2c(n(nc2C(=O)NCc2ccccc2OCC)C)-c2c1cccc2

InChI:

InChI=1/C21H21N3O4S/c1-3-28-17-10-6-4-8-14(17)12-22-21(25)19-16-13-29(26,27)18-11-7-5-9-15(18)20(16)24(2)23-19/h4-11H,3,12-13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.833 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -4.81774	SlogP: 3.5951	Reactive groups: 0

Topological Properties
Globularity: 0.129912	Sterimol/B1: 2.09883	Sterimol/B2: 2.85836	Sterimol/B3: 6.18689
Sterimol/B4: 8.07582	Sterimol/L: 18.2881

Surface and Volume Properties
Accessible surface: 669.823	Positive charged surface: 408.479	Negative charged surface: 261.344	Volume: 369.75
Hydrophobic surface: 506.999	Hydrophilic surface: 162.824

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.