MMsINC Database Search


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

MMsINC code: MMs02349402

Type: Neutral
Formula: C₂₀H₁₇NO₂S

SMILES:

S1(=O)(=O)c2c(NC(C1c1ccccc1)c1ccccc1)cccc2

InChI:

InChI=1/C20H17NO2S/c22-24(23)18-14-8-7-13-17(18)21-19(15-9-3-1-4-10-15)20(24)16-11-5-2-6-12-16/h1-14,19-21H/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.82 kcal/mol

Physical Properties
Molecular Weight: 335.427 g/mol	logS: -5.00667	SlogP: 4.5594	Reactive groups: 0

Topological Properties
Globularity: 0.235618	Sterimol/B1: 3.17734	Sterimol/B2: 3.22458	Sterimol/B3: 5.53218
Sterimol/B4: 7.2543	Sterimol/L: 14.1635

Surface and Volume Properties
Accessible surface: 524.39	Positive charged surface: 278.077	Negative charged surface: 246.313	Volume: 311.875
Hydrophobic surface: 453.446	Hydrophilic surface: 70.944

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.