MMsINC Database Search


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MMsINC code: MMs00772639

Type: Neutral
Formula: C₂₀H₁₇NO₇S

SMILES:

S1\C(=C/c2oc(cc2)-c2cc(ccc2C)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)9-13-6-7-15(28-13)14-8-12(19(24)25)5-4-11(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)=67.4518 kcal/mol

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

Topological Properties
Globularity: 0.0770535	Sterimol/B1: 2.1137	Sterimol/B2: 2.91844	Sterimol/B3: 4.33585
Sterimol/B4: 9.82145	Sterimol/L: 16.3113

Surface and Volume Properties
Accessible surface: 652.986	Positive charged surface: 363.614	Negative charged surface: 289.372	Volume: 358.625
Hydrophobic surface: 395.163	Hydrophilic surface: 257.823

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

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Ions/Tautomers related molecules

MMs00772640
CHEMBRIDGE-ZINC04600020