MMsINC Database Search


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

MMsINC code: MMs02975386

Type: Neutral
Formula: C₂₀H₁₇NO₇S

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc(cc2C)C(O)=O)\C(=O)N(CC(OCC)=O)C1=O

InChI:

InChI=1/C20H17NO7S/c1-3-27-17(22)10-21-18(23)16(29-20(21)26)9-13-5-7-15(28-13)14-6-4-12(19(24)25)8-11(14)2/h4-9H,3,10H2,1-2H3,(H,24,25)/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3117 kcal/mol

Physical Properties
Molecular Weight: 415.422 g/mol	logS: -6.31012	SlogP: 3.55262	Reactive groups: 1

Topological Properties
Globularity: 0.0576757	Sterimol/B1: 2.8035	Sterimol/B2: 3.5934	Sterimol/B3: 5.30709
Sterimol/B4: 7.14401	Sterimol/L: 20.6996

Surface and Volume Properties
Accessible surface: 668.985	Positive charged surface: 376.634	Negative charged surface: 292.351	Volume: 359.625
Hydrophobic surface: 406.759	Hydrophilic surface: 262.226

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02975387
PUBCHEM-ZINC02987766