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MMsINC code: MMs00453200

Type: Ionized
Formula: C₁₆H₁₆N₃O₃S-

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)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3745 kcal/mol

Physical Properties
Molecular Weight: 330.388 g/mol	logS: -5.0985	SlogP: 1.96792	Reactive groups: 0

Topological Properties
Globularity: 0.140412	Sterimol/B1: 2.40722	Sterimol/B2: 2.57738	Sterimol/B3: 6.15382
Sterimol/B4: 8.89357	Sterimol/L: 14.6735

Surface and Volume Properties
Accessible surface: 573.796	Positive charged surface: 315.288	Negative charged surface: 252.769	Volume: 300.625
Hydrophobic surface: 401.304	Hydrophilic surface: 172.492

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00453199
AURORAFEINCHEMIE-ZINC02411756