MMsINC Database Search


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

MMsINC code: MMs01402849

Type: Neutral
Formula: C₁₈H₁₇NO₅S

SMILES:

s1c2c(nc1CCC(OCc1oc(C)c(c1)C(OC)=O)=O)cccc2

InChI:

InChI=1/C18H17NO5S/c1-11-13(18(21)22-2)9-12(24-11)10-23-17(20)8-7-16-19-14-5-3-4-6-15(14)25-16/h3-6,9H,7-8,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3269 kcal/mol

Physical Properties
Molecular Weight: 359.402 g/mol	logS: -4.44152	SlogP: 3.92669	Reactive groups: 1

Topological Properties
Globularity: 0.0621542	Sterimol/B1: 2.11374	Sterimol/B2: 2.13261	Sterimol/B3: 6.1053
Sterimol/B4: 7.11594	Sterimol/L: 20.1679

Surface and Volume Properties
Accessible surface: 653.212	Positive charged surface: 399.659	Negative charged surface: 253.552	Volume: 325.625
Hydrophobic surface: 541.55	Hydrophilic surface: 111.662

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.