MMsINC Database Search


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MMsINC code: MMs02784846

Type: Neutral
Formula: C₁₈H₁₄N₂O₅S

SMILES:

S1\C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)\C(=O)N(C)C1=O

InChI:

InChI=1/C18H14N2O5S/c1-19-17(21)16(26-18(19)22)10-13-4-2-3-5-15(13)25-11-12-6-8-14(9-7-12)20(23)24/h2-10H,11H2,1H3/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.299 kcal/mol

Physical Properties
Molecular Weight: 370.385 g/mol	logS: -5.59318	SlogP: 4.1063	Reactive groups: 0

Topological Properties
Globularity: 0.0517391	Sterimol/B1: 2.07556	Sterimol/B2: 3.44362	Sterimol/B3: 3.77757
Sterimol/B4: 10.0294	Sterimol/L: 16.7016

Surface and Volume Properties
Accessible surface: 605.631	Positive charged surface: 299.63	Negative charged surface: 306.001	Volume: 319.25
Hydrophobic surface: 402.386	Hydrophilic surface: 203.245

Pharmacophoric Properties
Hydrogen bond donors: 0	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.