MMsINC Database Search


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MMsINC code: MMs02341682

Type: Neutral
Formula: C₁₅H₁₂N₂O₄S

SMILES:

S(=O)(=O)(NN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C15H12N2O4S/c1-10-6-8-11(9-7-10)22(20,21)16-17-14(18)12-4-2-3-5-13(12)15(17)19/h2-9,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2499 kcal/mol

Physical Properties
Molecular Weight: 316.337 g/mol	logS: -4.43553	SlogP: 1.48452	Reactive groups: 0

Topological Properties
Globularity: 0.0989964	Sterimol/B1: 2.37292	Sterimol/B2: 3.29609	Sterimol/B3: 3.73258
Sterimol/B4: 7.93917	Sterimol/L: 13.5665

Surface and Volume Properties
Accessible surface: 505.379	Positive charged surface: 254.076	Negative charged surface: 251.304	Volume: 268.875
Hydrophobic surface: 357.223	Hydrophilic surface: 148.156

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.