MMsINC Database Search


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MMsINC code: MMs01475678

Type: Neutral
Formula: C₂₁H₂₅N₃O₄S

SMILES:

S(CC(=O)NCc1cc(OC)c(OC)cc1)c1nc2c(n1CCOC)cccc2

InChI:

InChI=1/C21H25N3O4S/c1-26-11-10-24-17-7-5-4-6-16(17)23-21(24)29-14-20(25)22-13-15-8-9-18(27-2)19(12-15)28-3/h4-9,12H,10-11,13-14H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8118 kcal/mol

Physical Properties
Molecular Weight: 415.514 g/mol	logS: -5.5056	SlogP: 3.6412	Reactive groups: 0

Topological Properties
Globularity: 0.0609553	Sterimol/B1: 2.26444	Sterimol/B2: 4.37477	Sterimol/B3: 5.13156
Sterimol/B4: 10.2963	Sterimol/L: 19.9657

Surface and Volume Properties
Accessible surface: 748.464	Positive charged surface: 557.112	Negative charged surface: 191.352	Volume: 398.5
Hydrophobic surface: 619.299	Hydrophilic surface: 129.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.