MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00579432

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3265 kcal/mol

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

Topological Properties
Globularity: 0.0438173	Sterimol/B1: 3.27462	Sterimol/B2: 3.44301	Sterimol/B3: 3.64283
Sterimol/B4: 6.63812	Sterimol/L: 14.9457

Surface and Volume Properties
Accessible surface: 493.248	Positive charged surface: 229.326	Negative charged surface: 252.851	Volume: 254.125
Hydrophobic surface: 373.896	Hydrophilic surface: 119.352

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.