MMsINC Database Search


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MMsINC code: MMs00313493

Type: Ionized
Formula: C₁₈H₁₂N₅O₃S-

SMILES:

S(CC(=O)Nc1cc(ccc1)C(=O)[O-])c1nc2[nH]c3c(c2nn1)cccc3

InChI:

InChI=1/C18H13N5O3S/c24-14(19-11-5-3-4-10(8-11)17(25)26)9-27-18-21-16-15(22-23-18)12-6-1-2-7-13(12)20-16/h1-8H,9H2,(H,19,24)(H,25,26)(H,20,21,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4554 kcal/mol

Physical Properties
Molecular Weight: 378.392 g/mol	logS: -6.99986	SlogP: 1.6004	Reactive groups: 0

Topological Properties
Globularity: 0.0249282	Sterimol/B1: 2.25365	Sterimol/B2: 3.01711	Sterimol/B3: 4.05986
Sterimol/B4: 5.36499	Sterimol/L: 21.5128

Surface and Volume Properties
Accessible surface: 622.519	Positive charged surface: 287.876	Negative charged surface: 329.24	Volume: 326.375
Hydrophobic surface: 359.739	Hydrophilic surface: 262.78

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 2	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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Parent related molecule:

MMs00313492
ASINEX-ZINC04165828