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MMsINC code: MMs00539390

Type: Ionized
Formula: C₁₅H₁₄N₅O₂S-

SMILES:

S(C(C(=O)[O-])C)c1nc2c(ncnc2N)n1Cc1ccccc1

InChI:

InChI=1/C15H15N5O2S/c1-9(14(21)22)23-15-19-11-12(16)17-8-18-13(11)20(15)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,21,22)(H2,16,17,18)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4832 kcal/mol

Physical Properties
Molecular Weight: 328.376 g/mol	logS: -5.37263	SlogP: 0.9537	Reactive groups: 0

Topological Properties
Globularity: 0.123606	Sterimol/B1: 3.38632	Sterimol/B2: 3.81017	Sterimol/B3: 4.54508
Sterimol/B4: 6.79673	Sterimol/L: 13.773

Surface and Volume Properties
Accessible surface: 542.833	Positive charged surface: 329.633	Negative charged surface: 213.201	Volume: 294.125
Hydrophobic surface: 276.918	Hydrophilic surface: 265.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00539389
CHEMBLOCK-ZINC03656498