MMsINC Database Search


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MMsINC code: MMs01727387

Type: Neutral
Formula: C₁₈H₁₄N₄O₅S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(N=Nc2cc(C(O)=O)c(O)cc2)cc1

InChI:

InChI=1/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8914 kcal/mol

Physical Properties
Molecular Weight: 398.399 g/mol	logS: -3.60009	SlogP: 3.7016	Reactive groups: 0

Topological Properties
Globularity: 0.0501984	Sterimol/B1: 2.29162	Sterimol/B2: 3.25489	Sterimol/B3: 5.74972
Sterimol/B4: 7.29916	Sterimol/L: 17.2012

Surface and Volume Properties
Accessible surface: 629.768	Positive charged surface: 340.426	Negative charged surface: 289.342	Volume: 336.5
Hydrophobic surface: 408.727	Hydrophilic surface: 221.041

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01727388
FDA-ZINC03831490