MMsINC Database Search


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MMsINC code: MMs03866324

Type: Ionized
Formula: C₁₄H₉N₄O₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC2=C3C=C([N+](=O)[O-])C=CC3=NC2=O)c
c1

InChI:

InChI=1/C14H10N4O5S/c15-24(22,23)10-4-1-8(2-5-10)16-13-11-7-9(18(20)21)3-6-12(11)17-14(13)19/h1-7H,(H3,15,16,17,19,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1597 kcal/mol

Physical Properties
Molecular Weight: 345.315 g/mol	logS: -4.96231	SlogP: 1.0358	Reactive groups: 1

Topological Properties
Globularity: 0.0318967	Sterimol/B1: 3.21571	Sterimol/B2: 3.35662	Sterimol/B3: 3.69128
Sterimol/B4: 5.65612	Sterimol/L: 16.8829

Surface and Volume Properties
Accessible surface: 529.105	Positive charged surface: 196.933	Negative charged surface: 332.172	Volume: 273
Hydrophobic surface: 253.469	Hydrophilic surface: 275.636

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:

MMs03866323
PUBCHEM-ZINC06815773