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ASINEX-ZINC04103583

MMsINC code: MMs00303842

Type: Ionized
Formula: C₁₇H₁₇N₄O₅S-

SMILES:

S(Cc1ccccc1)c1nc2c(n1C1OC(CO)C(O)C1[O-])N=CNC2=O

InChI:

InChI=1/C17H17N4O5S/c22-6-10-12(23)13(24)16(26-10)21-14-11(15(25)19-8-18-14)20-17(21)27-7-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,22-23H,6-7H2,(H,18,19,25)/q-1/t10-,12+,13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7502 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 389.412 g/mol	logS: -4.07729	SlogP: 0.9902	Reactive groups: 0

Topological Properties
Globularity: 0.11629	Sterimol/B1: 3.78771	Sterimol/B2: 3.94857	Sterimol/B3: 5.55594
Sterimol/B4: 7.03819	Sterimol/L: 16.193

Surface and Volume Properties
Accessible surface: 610.314	Positive charged surface: 369.943	Negative charged surface: 240.371	Volume: 332.625
Hydrophobic surface: 355.055	Hydrophilic surface: 255.259

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 1	Basic groups: 0
Chiral centers: 4

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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Parent related molecule:

MMs00303841
ASINEX-ZINC04103583