MMsINC Database Search


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MMsINC code: MMs03961542

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

s1c(CC)c(nc1NC(=O)CCc1ccc(OC)cc1)-c1ccccc1

InChI:

InChI=1/C21H22N2O2S/c1-3-18-20(16-7-5-4-6-8-16)23-21(26-18)22-19(24)14-11-15-9-12-17(25-2)13-10-15/h4-10,12-13H,3,11,14H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6073 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -5.73035	SlogP: 4.95234	Reactive groups: 0

Topological Properties
Globularity: 0.0413367	Sterimol/B1: 2.14878	Sterimol/B2: 2.76044	Sterimol/B3: 5.15153
Sterimol/B4: 7.67256	Sterimol/L: 20.2019

Surface and Volume Properties
Accessible surface: 662.59	Positive charged surface: 425.863	Negative charged surface: 236.728	Volume: 359.625
Hydrophobic surface: 570.533	Hydrophilic surface: 92.057

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.