MMsINC Database Search


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MMsINC code: MMs00279569

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

s1ccnc1NCc1cccc(OCC)c1OCC=C

InChI:

InChI=1/C15H18N2O2S/c1-3-9-19-14-12(6-5-7-13(14)18-4-2)11-17-15-16-8-10-20-15/h3,5-8,10H,1,4,9,11H2,2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0643 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -3.34481	SlogP: 3.9851	Reactive groups: 0

Topological Properties
Globularity: 0.0502123	Sterimol/B1: 3.14885	Sterimol/B2: 3.27854	Sterimol/B3: 5.23647
Sterimol/B4: 6.74115	Sterimol/L: 16.193

Surface and Volume Properties
Accessible surface: 552.245	Positive charged surface: 342.401	Negative charged surface: 209.844	Volume: 285.125
Hydrophobic surface: 428.215	Hydrophilic surface: 124.03

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.