MMsINC Database Search


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MMsINC code: MMs00720932

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S(CCOCCOc1cc(ccc1)C)c1ncccn1

InChI:

InChI=1/C15H18N2O2S/c1-13-4-2-5-14(12-13)19-9-8-18-10-11-20-15-16-6-3-7-17-15/h2-7,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9626 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -4.37216	SlogP: 2.97272	Reactive groups: 0

Topological Properties
Globularity: 0.0401352	Sterimol/B1: 2.33766	Sterimol/B2: 2.51621	Sterimol/B3: 4.50102
Sterimol/B4: 7.76014	Sterimol/L: 18.1671

Surface and Volume Properties
Accessible surface: 586.691	Positive charged surface: 407.813	Negative charged surface: 178.878	Volume: 284.625
Hydrophobic surface: 511.032	Hydrophilic surface: 75.659

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.