MMsINC Database Search


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MMsINC code: MMs00419130

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCc1ncccc1)c1ccc(OCCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6335 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -2.4649	SlogP: 2.6153	Reactive groups: 0

Topological Properties
Globularity: 0.065012	Sterimol/B1: 2.4162	Sterimol/B2: 3.2569	Sterimol/B3: 4.4359
Sterimol/B4: 7.27192	Sterimol/L: 17.7373

Surface and Volume Properties
Accessible surface: 570.109	Positive charged surface: 353.308	Negative charged surface: 216.801	Volume: 285.125
Hydrophobic surface: 442.004	Hydrophilic surface: 128.105

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.