MMsINC Database Search


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MMsINC code: MMs00219075

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S

SMILES:

s1c2nc3c(cc(OCC)cc3)cc2c(N)c1C(OC1CCCCC1)=O

InChI:

InChI=1/C20H22N2O3S/c1-2-24-14-8-9-16-12(10-14)11-15-17(21)18(26-19(15)22-16)20(23)25-13-6-4-3-5-7-13/h8-11,13H,2-7,21H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2082 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -6.34261	SlogP: 4.9199	Reactive groups: 0

Topological Properties
Globularity: 0.0177975	Sterimol/B1: 3.42035	Sterimol/B2: 3.48314	Sterimol/B3: 3.85317
Sterimol/B4: 4.9727	Sterimol/L: 22.1395

Surface and Volume Properties
Accessible surface: 642.859	Positive charged surface: 413.566	Negative charged surface: 218.194	Volume: 347.25
Hydrophobic surface: 514.223	Hydrophilic surface: 128.636

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.