MMsINC Database Search


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MMsINC code: MMs02308339

Type: Neutral
Formula: C₁₂H₈N₂O₆S₃

SMILES:

S(=O)(=O)(c1cc([N+](=O)[O-])c(S)cc1)c1cc([N+](=O)[O-])c(S)cc
1

InChI:

InChI=1/C12H8N2O6S3/c15-13(16)9-5-7(1-3-11(9)21)23(19,20)8-2-4-12(22)10(6-8)14(17)18/h1-6,21-22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.693 kcal/mol

Physical Properties
Molecular Weight: 372.402 g/mol	logS: -6.96585	SlogP: 2.9132	Reactive groups: 0

Topological Properties
Globularity: 0.113608	Sterimol/B1: 3.12356	Sterimol/B2: 3.9431	Sterimol/B3: 4.46169
Sterimol/B4: 6.23064	Sterimol/L: 14.5616

Surface and Volume Properties
Accessible surface: 519.895	Positive charged surface: 165.311	Negative charged surface: 354.584	Volume: 272.125
Hydrophobic surface: 234.959	Hydrophilic surface: 284.936

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.