MMsINC Database Search


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MMsINC code: MMs00622561

Type: Neutral
Formula: C₁₅H₁₄N₂O₃S

SMILES:

S(C(C(=O)Nc1cc([N+](=O)[O-])ccc1)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1509 kcal/mol

Physical Properties
Molecular Weight: 302.354 g/mol	logS: -5.52015	SlogP: 3.7141	Reactive groups: 0

Topological Properties
Globularity: 0.0784351	Sterimol/B1: 2.15321	Sterimol/B2: 2.92167	Sterimol/B3: 3.91551
Sterimol/B4: 8.34653	Sterimol/L: 15.2042

Surface and Volume Properties
Accessible surface: 518.83	Positive charged surface: 244.348	Negative charged surface: 274.482	Volume: 273
Hydrophobic surface: 358.548	Hydrophilic surface: 160.282

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.