MMsINC Database Search


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MMsINC code: MMs02586296

Type: Neutral
Formula: C₁₇H₁₄N₂O₅S

SMILES:

S(=O)(=O)(Nc1c2c(cccc2)c(O)cc1)c1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C17H14N2O5S/c1-11-6-7-12(19(21)22)10-17(11)25(23,24)18-15-8-9-16(20)14-5-3-2-4-13(14)15/h2-10,18,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4372 kcal/mol

Physical Properties
Molecular Weight: 358.374 g/mol	logS: -5.51335	SlogP: 3.56282	Reactive groups: 0

Topological Properties
Globularity: 0.103077	Sterimol/B1: 2.32189	Sterimol/B2: 2.63673	Sterimol/B3: 5.4913
Sterimol/B4: 7.66504	Sterimol/L: 14.8263

Surface and Volume Properties
Accessible surface: 540.732	Positive charged surface: 228.176	Negative charged surface: 300.627	Volume: 300
Hydrophobic surface: 351.98	Hydrophilic surface: 188.752

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.