MMsINC Database Search


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MMsINC code: MMs00358244

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccncc1)c1ccc(OCC)c(C)c1C

InChI:

InChI=1/C15H18N2O3S/c1-4-20-14-5-6-15(12(3)11(14)2)21(18,19)17-13-7-9-16-10-8-13/h5-10H,4H2,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0611 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -2.48711	SlogP: 2.89794	Reactive groups: 0

Topological Properties
Globularity: 0.12637	Sterimol/B1: 3.33502	Sterimol/B2: 3.4732	Sterimol/B3: 4.76822
Sterimol/B4: 6.46081	Sterimol/L: 14.7003

Surface and Volume Properties
Accessible surface: 522.397	Positive charged surface: 343.585	Negative charged surface: 178.811	Volume: 281.125
Hydrophobic surface: 406.908	Hydrophilic surface: 115.489

Pharmacophoric Properties
Hydrogen bond donors: 1	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.