MMsINC Database Search


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MMsINC code: MMs01670392

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

s1c2c(nc1CCNC(=O)COc1c3OC(Cc3ccc1)(C)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5132 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -4.8428	SlogP: 3.74744	Reactive groups: 0

Topological Properties
Globularity: 0.03009	Sterimol/B1: 2.34394	Sterimol/B2: 2.80232	Sterimol/B3: 4.99028
Sterimol/B4: 8.2405	Sterimol/L: 20.6819

Surface and Volume Properties
Accessible surface: 687.496	Positive charged surface: 427.512	Negative charged surface: 259.984	Volume: 361.5
Hydrophobic surface: 560.014	Hydrophilic surface: 127.482

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.