MMsINC Database Search


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MMsINC code: MMs00998037

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1ccc(OCCC)cc1

InChI:

InChI=1/C15H18N2O3S/c1-2-10-20-14-5-7-15(8-6-14)21(18,19)17-12-13-4-3-9-16-11-13/h3-9,11,17H,2,10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4564 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -2.31198	SlogP: 2.6153	Reactive groups: 0

Topological Properties
Globularity: 0.0712931	Sterimol/B1: 2.42393	Sterimol/B2: 3.19917	Sterimol/B3: 4.4858
Sterimol/B4: 7.17513	Sterimol/L: 17.7535

Surface and Volume Properties
Accessible surface: 562.612	Positive charged surface: 356.909	Negative charged surface: 205.703	Volume: 284.5
Hydrophobic surface: 434.764	Hydrophilic surface: 127.848

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.