MMsINC Database Search


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

MMsINC code: MMs01621398

Type: Neutral
Formula: C₁₈H₁₇NO₄S

SMILES:

S1(=O)(=O)c2c(ccc(c2)C(=O)NC(CC)C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H17NO4S/c1-3-11(2)19-18(21)12-8-9-14-16(10-12)24(22,23)15-7-5-4-6-13(15)17(14)20/h4-11H,3H2,1-2H3,(H,19,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0744 kcal/mol

Physical Properties
Molecular Weight: 343.403 g/mol	logS: -4.77906	SlogP: 2.5921	Reactive groups: 0

Topological Properties
Globularity: 0.0439357	Sterimol/B1: 2.70799	Sterimol/B2: 3.33731	Sterimol/B3: 5.23928
Sterimol/B4: 5.56788	Sterimol/L: 17.2308

Surface and Volume Properties
Accessible surface: 564.986	Positive charged surface: 292.143	Negative charged surface: 272.842	Volume: 307.5
Hydrophobic surface: 394.03	Hydrophilic surface: 170.956

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