MMsINC Database Search


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MMsINC code: MMs01669252

Type: Neutral
Formula: C₂₂H₂₄N₂O₃S

SMILES:

S(CCCNC(=O)c1ccc(OCc2c(noc2C)C)cc1)c1ccccc1

InChI:

InChI=1/C22H24N2O3S/c1-16-21(17(2)27-24-16)15-26-19-11-9-18(10-12-19)22(25)23-13-6-14-28-20-7-4-3-5-8-20/h3-5,7-12H,6,13-15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4315 kcal/mol

Physical Properties
Molecular Weight: 396.511 g/mol	logS: -5.63993	SlogP: 5.04904	Reactive groups: 0

Topological Properties
Globularity: 0.0352597	Sterimol/B1: 2.07011	Sterimol/B2: 3.78674	Sterimol/B3: 5.82307
Sterimol/B4: 7.16329	Sterimol/L: 23.7823

Surface and Volume Properties
Accessible surface: 722.809	Positive charged surface: 407.847	Negative charged surface: 314.963	Volume: 387.125
Hydrophobic surface: 611.042	Hydrophilic surface: 111.767

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.