MMsINC Database Search


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MMsINC code: MMs01457225

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

s1c2c(nc1-c1ccccc1C(OCC(=O)NC(CC)CC)=O)cccc2

InChI:

InChI=1/C21H22N2O3S/c1-3-14(4-2)22-19(24)13-26-21(25)16-10-6-5-9-15(16)20-23-17-11-7-8-12-18(17)27-20/h5-12,14H,3-4,13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9692 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -6.36791	SlogP: 4.4249	Reactive groups: 0

Topological Properties
Globularity: 0.0627227	Sterimol/B1: 2.26916	Sterimol/B2: 3.98189	Sterimol/B3: 5.59296
Sterimol/B4: 9.22039	Sterimol/L: 16.1647

Surface and Volume Properties
Accessible surface: 670.371	Positive charged surface: 409.34	Negative charged surface: 261.031	Volume: 366.125
Hydrophobic surface: 564.835	Hydrophilic surface: 105.536

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.