MMsINC Database Search


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MMsINC code: MMs00143090

Type: Neutral
Formula: C₁₈H₁₅NO₅S

SMILES:

S(C1CC(=O)N(C1=O)c1ccccc1OC)c1ccccc1C(O)=O

InChI:

InChI=1/C18H15NO5S/c1-24-13-8-4-3-7-12(13)19-16(20)10-15(17(19)21)25-14-9-5-2-6-11(14)18(22)23/h2-9,15H,10H2,1H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.634 kcal/mol

Physical Properties
Molecular Weight: 357.386 g/mol	logS: -4.73457	SlogP: 2.8176	Reactive groups: 0

Topological Properties
Globularity: 0.208503	Sterimol/B1: 2.25685	Sterimol/B2: 4.0377	Sterimol/B3: 5.29788
Sterimol/B4: 7.27838	Sterimol/L: 14.4345

Surface and Volume Properties
Accessible surface: 575.837	Positive charged surface: 345.17	Negative charged surface: 230.666	Volume: 310.25
Hydrophobic surface: 413.195	Hydrophilic surface: 162.642

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

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Ions/Tautomers related molecules

MMs00143091
ASINEX-ZINC00628996