MMsINC Database Search


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MMsINC code: MMs02751110

Type: Neutral
Formula: C₁₈H₁₅N₃O₆S

SMILES:

S(=O)(=O)(NCc1occc1)c1cc(ccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H15N3O6S/c22-18(20-14-5-2-6-15(11-14)21(23)24)13-4-1-8-17(10-13)28(25,26)19-12-16-7-3-9-27-16/h1-11,19H,12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7267 kcal/mol

Physical Properties
Molecular Weight: 401.399 g/mol	logS: -5.50255	SlogP: 3.185	Reactive groups: 0

Topological Properties
Globularity: 0.0814529	Sterimol/B1: 2.22103	Sterimol/B2: 2.72059	Sterimol/B3: 6.23228
Sterimol/B4: 7.97572	Sterimol/L: 19.7338

Surface and Volume Properties
Accessible surface: 633.662	Positive charged surface: 268.111	Negative charged surface: 365.551	Volume: 337.375
Hydrophobic surface: 418.182	Hydrophilic surface: 215.48

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.