MMsINC Database Search


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MMsINC code: MMs03329260

Type: Neutral
Formula: C₁₂H₁₀N₂O₃S

SMILES:

s1c2c(cc1C(=O)NCC=C)cc([N+](=O)[O-])cc2

InChI:

InChI=1/C12H10N2O3S/c1-2-5-13-12(15)11-7-8-6-9(14(16)17)3-4-10(8)18-11/h2-4,6-7H,1,5H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3313 kcal/mol

Physical Properties
Molecular Weight: 262.289 g/mol	logS: -4.47082	SlogP: 2.7253	Reactive groups: 0

Topological Properties
Globularity: 0.0123385	Sterimol/B1: 2.25963	Sterimol/B2: 3.20613	Sterimol/B3: 3.79794
Sterimol/B4: 4.46511	Sterimol/L: 16.7588

Surface and Volume Properties
Accessible surface: 473.846	Positive charged surface: 201.949	Negative charged surface: 266.944	Volume: 227.625
Hydrophobic surface: 283.211	Hydrophilic surface: 190.635

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.