MMsINC Database Search


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MMsINC code: MMs00579433

Type: Neutral
Formula: C₁₅H₁₃NO₃S

SMILES:

S1(=O)(=O)CC(NC(=O)c2c3c(ccc2)cccc3)C=C1

InChI:

InChI=1/C15H13NO3S/c17-15(16-12-8-9-20(18,19)10-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-9,12H,10H2,(H,16,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2038 kcal/mol

Physical Properties
Molecular Weight: 287.339 g/mol	logS: -3.94147	SlogP: 1.8803	Reactive groups: 0

Topological Properties
Globularity: 0.0538465	Sterimol/B1: 3.39162	Sterimol/B2: 3.39925	Sterimol/B3: 3.80089
Sterimol/B4: 6.37799	Sterimol/L: 15.2

Surface and Volume Properties
Accessible surface: 488.371	Positive charged surface: 229.993	Negative charged surface: 247.307	Volume: 254.375
Hydrophobic surface: 376.037	Hydrophilic surface: 112.334

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.