MMsINC Database Search


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MMsINC code: MMs01625750

Type: Neutral
Formula: C₁₅H₁₄N₂O₃S

SMILES:

s1cccc1C(NC(=O)\C=C\c1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C15H14N2O3S/c1-11(14-6-3-9-21-14)16-15(18)8-7-12-4-2-5-13(10-12)17(19)20/h2-11H,1H3,(H,16,18)/b8-7+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6724 kcal/mol

Physical Properties
Molecular Weight: 302.354 g/mol	logS: -4.72884	SlogP: 3.6424	Reactive groups: 0

Topological Properties
Globularity: 0.0347845	Sterimol/B1: 2.20631	Sterimol/B2: 2.31439	Sterimol/B3: 4.58522
Sterimol/B4: 6.09891	Sterimol/L: 18.0486

Surface and Volume Properties
Accessible surface: 545.87	Positive charged surface: 235.366	Negative charged surface: 310.503	Volume: 276.125
Hydrophobic surface: 404.503	Hydrophilic surface: 141.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.