MMsINC Database Search


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MMsINC code: MMs01998128

Type: Neutral
Formula: C₁₈H₂₁N₃O₃S

SMILES:

S(CC(OCc1ccccc1)=O)c1nc(cc(n1)N1CCOCC1)C

InChI:

InChI=1/C18H21N3O3S/c1-14-11-16(21-7-9-23-10-8-21)20-18(19-14)25-13-17(22)24-12-15-5-3-2-4-6-15/h2-6,11H,7-10,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.149 kcal/mol

Physical Properties
Molecular Weight: 359.45 g/mol	logS: -4.93049	SlogP: 2.72352	Reactive groups: 1

Topological Properties
Globularity: 0.0302906	Sterimol/B1: 2.08965	Sterimol/B2: 3.163	Sterimol/B3: 4.08875
Sterimol/B4: 8.01156	Sterimol/L: 20.1523

Surface and Volume Properties
Accessible surface: 658.107	Positive charged surface: 449.982	Negative charged surface: 208.124	Volume: 340
Hydrophobic surface: 528.769	Hydrophilic surface: 129.338

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.