MMsINC Database Search


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MMsINC code: MMs03624310

Type: Ionized
Formula: C₁₈H₁₃N₄O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(Nc2c3c(nc4ncccc24)cccc3)cc1

InChI:

InChI=1/C18H13N4O2S/c19-25(23,24)13-9-7-12(8-10-13)21-17-14-4-1-2-6-16(14)22-18-15(17)5-3-11-20-18/h1-11H,(H2-,19,20,21,22,23,24)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4454 kcal/mol

Physical Properties
Molecular Weight: 349.394 g/mol	logS: -6.1429	SlogP: 3.4982	Reactive groups: 0

Topological Properties
Globularity: 0.118897	Sterimol/B1: 2.45538	Sterimol/B2: 3.84487	Sterimol/B3: 4.32444
Sterimol/B4: 9.77098	Sterimol/L: 14.3571

Surface and Volume Properties
Accessible surface: 561.076	Positive charged surface: 278.091	Negative charged surface: 276.481	Volume: 307.875
Hydrophobic surface: 393.555	Hydrophilic surface: 167.521

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

MMs03624309
PUBCHEM-ZINC06229331