MMsINC Database Search


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MMsINC code: MMs00184675

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(CC(=O)NCCc1cc(OC)c(OC)cc1)c1c2ncccc2ccc1

InChI:

InChI=1/C21H22N2O3S/c1-25-17-9-8-15(13-18(17)26-2)10-12-22-20(24)14-27-19-7-3-5-16-6-4-11-23-21(16)19/h3-9,11,13H,10,12,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.899 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.09752	SlogP: 3.70297	Reactive groups: 0

Topological Properties
Globularity: 0.052797	Sterimol/B1: 2.35421	Sterimol/B2: 3.73057	Sterimol/B3: 4.63539
Sterimol/B4: 6.63758	Sterimol/L: 21.9201

Surface and Volume Properties
Accessible surface: 696.426	Positive charged surface: 482.379	Negative charged surface: 208.535	Volume: 366
Hydrophobic surface: 580.139	Hydrophilic surface: 116.287

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.