MMsINC Database Search


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MMsINC code: MMs02621892

Type: Neutral
Formula: C₁₄H₁₁N₅O₅S

SMILES:

S(=O)(=O)(\N=C(/Nc1oc2c(n1)cccc2)\N)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H11N5O5S/c15-13(17-14-16-11-3-1-2-4-12(11)24-14)18-25(22,23)10-7-5-9(6-8-10)19(20)21/h1-8H,(H3,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5887 kcal/mol

Physical Properties
Molecular Weight: 361.338 g/mol	logS: -5.69788	SlogP: 1.8515	Reactive groups: 0

Topological Properties
Globularity: 0.0758632	Sterimol/B1: 2.96448	Sterimol/B2: 3.63338	Sterimol/B3: 3.63564
Sterimol/B4: 8.97728	Sterimol/L: 14.2362

Surface and Volume Properties
Accessible surface: 553.156	Positive charged surface: 261.615	Negative charged surface: 291.541	Volume: 287.375
Hydrophobic surface: 293.11	Hydrophilic surface: 260.046

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.