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MMsINC code: MMs00453199

Type: Neutral
Formula: C₁₆H₁₇N₃O₃S

SMILES:

S(CCC(Nc1nc(nc2c1oc1c2cccc1)C)C(O)=O)C

InChI:

InChI=1/C16H17N3O3S/c1-9-17-13-10-5-3-4-6-12(10)22-14(13)15(18-9)19-11(16(20)21)7-8-23-2/h3-6,11H,7-8H2,1-2H3,(H,20,21)(H,17,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3883 kcal/mol

Physical Properties
Molecular Weight: 331.396 g/mol	logS: -4.83805	SlogP: 3.30262	Reactive groups: 0

Topological Properties
Globularity: 0.141707	Sterimol/B1: 2.30185	Sterimol/B2: 2.30203	Sterimol/B3: 6.09793
Sterimol/B4: 9.19353	Sterimol/L: 15.2653

Surface and Volume Properties
Accessible surface: 592.391	Positive charged surface: 357.31	Negative charged surface: 228.994	Volume: 302.875
Hydrophobic surface: 417.399	Hydrophilic surface: 174.992

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00453200
AURORAFEINCHEMIE-ZINC02411756