MMsINC Database Search


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MMsINC code: MMs02885529

Type: Neutral
Formula: C₁₆H₁₅N₃O₃S

SMILES:

S(=O)(=O)(Nc1cc2nc3n(CCOC3)c2cc1)c1ccccc1

InChI:

InChI=1/C16H15N3O3S/c20-23(21,13-4-2-1-3-5-13)18-12-6-7-15-14(10-12)17-16-11-22-9-8-19(15)16/h1-7,10,18H,8-9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6128 kcal/mol

Physical Properties
Molecular Weight: 329.38 g/mol	logS: -3.45729	SlogP: 2.9001	Reactive groups: 0

Topological Properties
Globularity: 0.133971	Sterimol/B1: 2.54527	Sterimol/B2: 3.11028	Sterimol/B3: 4.43844
Sterimol/B4: 6.82225	Sterimol/L: 14.4199

Surface and Volume Properties
Accessible surface: 529.828	Positive charged surface: 323.732	Negative charged surface: 206.096	Volume: 288.625
Hydrophobic surface: 395.79	Hydrophilic surface: 134.038

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.