MMsINC Database Search


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

MMsINC code: MMs02554911

Type: Neutral
Formula: C₁₈H₁₇NO₄S

SMILES:

S(=O)(=O)(Nc1c2c(cccc2)c(O)cc1)c1ccc(OCC)cc1

InChI:

InChI=1/C18H17NO4S/c1-2-23-13-7-9-14(10-8-13)24(21,22)19-17-11-12-18(20)16-6-4-3-5-15(16)17/h3-12,19-20H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3026 kcal/mol

Physical Properties
Molecular Weight: 343.403 g/mol	logS: -4.94024	SlogP: 3.7449	Reactive groups: 0

Topological Properties
Globularity: 0.229218	Sterimol/B1: 2.74674	Sterimol/B2: 4.39797	Sterimol/B3: 5.35602
Sterimol/B4: 8.02574	Sterimol/L: 14.0852

Surface and Volume Properties
Accessible surface: 564.372	Positive charged surface: 317.085	Negative charged surface: 238.76	Volume: 309.125
Hydrophobic surface: 415.239	Hydrophilic surface: 149.133

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.