MMsINC Database Search


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MMsINC code: MMs02913471

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

s1c(C)c(nc1NC(=O)c1ccc(OCCC)cc1)-c1ccc(cc1)C

InChI:

InChI=1/C21H22N2O2S/c1-4-13-25-18-11-9-17(10-12-18)20(24)23-21-22-19(15(3)26-21)16-7-5-14(2)6-8-16/h5-12H,4,13H2,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6578 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -6.58809	SlogP: 5.46804	Reactive groups: 0

Topological Properties
Globularity: 0.00946528	Sterimol/B1: 2.48194	Sterimol/B2: 2.62682	Sterimol/B3: 2.89705
Sterimol/B4: 7.63185	Sterimol/L: 21.77

Surface and Volume Properties
Accessible surface: 669.886	Positive charged surface: 402.404	Negative charged surface: 267.482	Volume: 356
Hydrophobic surface: 580.284	Hydrophilic surface: 89.602

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.