MMsINC Database Search


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

MMsINC code: MMs01490080

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S₂

SMILES:

S(C(C(=O)Nc1ccc(S(=O)(=O)N)cc1)C)c1ccc(cc1C)C

InChI:

InChI=1/C17H20N2O3S2/c1-11-4-9-16(12(2)10-11)23-13(3)17(20)19-14-5-7-15(8-6-14)24(18,21)22/h4-10,13H,1-3H3,(H,19,20)(H2,18,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3334 kcal/mol

Physical Properties
Molecular Weight: 364.49 g/mol	logS: -5.59092	SlogP: 3.07014	Reactive groups: 0

Topological Properties
Globularity: 0.0305902	Sterimol/B1: 2.56188	Sterimol/B2: 3.07513	Sterimol/B3: 4.82785
Sterimol/B4: 5.86178	Sterimol/L: 19.7708

Surface and Volume Properties
Accessible surface: 616.606	Positive charged surface: 338.235	Negative charged surface: 278.372	Volume: 327.125
Hydrophobic surface: 410.246	Hydrophilic surface: 206.36

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01490081
ENAMINE-ZINC03523069