MMsINC Database Search


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MMsINC code: MMs01457214

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

s1c2c(nc1-c1ccccc1C(OCC(=O)NCCC(C)C)=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4247 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -6.86937	SlogP: 4.2824	Reactive groups: 0

Topological Properties
Globularity: 0.0286583	Sterimol/B1: 2.47701	Sterimol/B2: 4.6883	Sterimol/B3: 6.76004
Sterimol/B4: 6.78425	Sterimol/L: 18.4896

Surface and Volume Properties
Accessible surface: 693.326	Positive charged surface: 425.532	Negative charged surface: 267.794	Volume: 367
Hydrophobic surface: 562.445	Hydrophilic surface: 130.881

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.