MMsINC Database Search


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MMsINC code: MMs01256639

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(CC(=O)NCCOC)c1nc2c(ccc(OC)c2)c(c1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9335 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -6.09805	SlogP: 3.7651	Reactive groups: 0

Topological Properties
Globularity: 0.0217819	Sterimol/B1: 2.50942	Sterimol/B2: 3.74183	Sterimol/B3: 6.51791
Sterimol/B4: 6.7842	Sterimol/L: 19.8305

Surface and Volume Properties
Accessible surface: 694.233	Positive charged surface: 478.178	Negative charged surface: 207.176	Volume: 368.875
Hydrophobic surface: 574.528	Hydrophilic surface: 119.705

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.