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CHEMBLOCK-ZINC04178559

MMsINC code: MMs00545170

Type: Ionized
Formula: C₁₆H₁₆N₅O₃S-

SMILES:

S(C(C(=O)[O-])C)c1nc2c(ncnc2N)n1CCOc1ccccc1

InChI:

InChI=1/C16H17N5O3S/c1-10(15(22)23)25-16-20-12-13(17)18-9-19-14(12)21(16)7-8-24-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,22,23)(H2,17,18,19)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5427 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 358.402 g/mol	logS: -5.44945	SlogP: 0.9844	Reactive groups: 0

Topological Properties
Globularity: 0.101305	Sterimol/B1: 3.04299	Sterimol/B2: 4.07314	Sterimol/B3: 5.32531
Sterimol/B4: 9.08807	Sterimol/L: 15.105

Surface and Volume Properties
Accessible surface: 608.895	Positive charged surface: 374.133	Negative charged surface: 234.762	Volume: 320.75
Hydrophobic surface: 338.953	Hydrophilic surface: 269.942

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs00545169
CHEMBLOCK-ZINC04178559