MMsINC Database Search


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MMsINC code: MMs03522737

Type: Ionized
Formula: C₁₇H₁₄N₃O₄S-

SMILES:

S(=O)([O-])(=[NH])c1cc(O)c(N=Nc2ccc3c(cccc3)c2O)cc1C

InChI:

InChI=1/C17H14N3O4S/c1-10-8-14(15(21)9-16(10)25(18,23)24)20-19-13-7-6-11-4-2-3-5-12(11)17(13)22/h2-9H,1H3,(H3-,18,19,20,21,22,23,24)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2847 kcal/mol

Physical Properties
Molecular Weight: 356.382 g/mol	logS: -4.84313	SlogP: 3.94642	Reactive groups: 0

Topological Properties
Globularity: 0.0372754	Sterimol/B1: 2.13021	Sterimol/B2: 2.63476	Sterimol/B3: 3.91031
Sterimol/B4: 6.28377	Sterimol/L: 17.9837

Surface and Volume Properties
Accessible surface: 566.823	Positive charged surface: 253.34	Negative charged surface: 302.965	Volume: 307.25
Hydrophobic surface: 403.941	Hydrophilic surface: 162.882

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs03522736
PUBCHEM-ZINC06069843