MMsINC Database Search


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

MMsINC code: MMs02058284

Type: Neutral
Formula: C₁₅H₁₇NO₄S

SMILES:

S(=O)(=O)(C(CNC(=O)C)c1occc1)c1ccc(cc1)C

InChI:

InChI=1/C15H17NO4S/c1-11-5-7-13(8-6-11)21(18,19)15(10-16-12(2)17)14-4-3-9-20-14/h3-9,15H,10H2,1-2H3,(H,16,17)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6968 kcal/mol

Physical Properties
Molecular Weight: 307.37 g/mol	logS: -3.69889	SlogP: 2.33462	Reactive groups: 0

Topological Properties
Globularity: 0.0804461	Sterimol/B1: 2.93662	Sterimol/B2: 3.57201	Sterimol/B3: 4.20992
Sterimol/B4: 7.20409	Sterimol/L: 15.4145

Surface and Volume Properties
Accessible surface: 528.291	Positive charged surface: 295.17	Negative charged surface: 233.12	Volume: 279.625
Hydrophobic surface: 430.685	Hydrophilic surface: 97.606

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.