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MMsINC code: MMs00570330

Type: Ionized
Formula: C₁₈H₁₄N₅O₂S-

SMILES:

S=C1NN=C(N1CCc1c2c([nH]c1C(=O)[O-])cccc2)c1ccncc1

InChI:

InChI=1/C18H15N5O2S/c24-17(25)15-13(12-3-1-2-4-14(12)20-15)7-10-23-16(21-22-18(23)26)11-5-8-19-9-6-11/h1-6,8-9,20H,7,10H2,(H,22,26)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1954 kcal/mol

Physical Properties
Molecular Weight: 364.409 g/mol	logS: -4.30637	SlogP: 1.02077	Reactive groups: 0

Topological Properties
Globularity: 0.0915511	Sterimol/B1: 2.86655	Sterimol/B2: 3.24617	Sterimol/B3: 4.09371
Sterimol/B4: 8.6952	Sterimol/L: 13.6359

Surface and Volume Properties
Accessible surface: 550.906	Positive charged surface: 292.967	Negative charged surface: 254.25	Volume: 323.75
Hydrophobic surface: 308.545	Hydrophilic surface: 242.361

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00570329
CHEMBLOCK-ZINC04694650