MMsINC Database Search


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MMsINC code: MMs02925919

Type: Neutral
Formula: C₁₅H₁₆N₂O₃S

SMILES:

S(CC(OCC)=O)c1nc(ccn1)-c1ccc(OC)cc1

InChI:

InChI=1/C15H16N2O3S/c1-3-20-14(18)10-21-15-16-9-8-13(17-15)11-4-6-12(19-2)7-5-11/h4-9H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.056 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -5.09182	SlogP: 2.8074	Reactive groups: 1

Topological Properties
Globularity: 0.0058784	Sterimol/B1: 2.37521	Sterimol/B2: 2.37617	Sterimol/B3: 4.45384
Sterimol/B4: 4.79514	Sterimol/L: 21.0591

Surface and Volume Properties
Accessible surface: 573.311	Positive charged surface: 383.418	Negative charged surface: 184.032	Volume: 285.75
Hydrophobic surface: 435.419	Hydrophilic surface: 137.892

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.