MMsINC Database Search


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MMsINC code: MMs00130001

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(CC(=O)N1CCOCC1)c1nc2c(cc1CC)cc(OC)cc2

InChI:

InChI=1/C18H22N2O3S/c1-3-13-10-14-11-15(22-2)4-5-16(14)19-18(13)24-12-17(21)20-6-8-23-9-7-20/h4-5,10-11H,3,6-9,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6589 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.39021	SlogP: 2.75667	Reactive groups: 0

Topological Properties
Globularity: 0.0290301	Sterimol/B1: 2.31944	Sterimol/B2: 2.5463	Sterimol/B3: 3.76057
Sterimol/B4: 9.80731	Sterimol/L: 17.5699

Surface and Volume Properties
Accessible surface: 615.698	Positive charged surface: 451.053	Negative charged surface: 158.676	Volume: 328.25
Hydrophobic surface: 498.82	Hydrophilic surface: 116.878

Pharmacophoric Properties
Hydrogen bond donors: 0	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.