MMsINC Database Search


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MMsINC code: MMs00143119

Type: Neutral
Formula: C₁₈H₁₅NO₅S

SMILES:

S(C1CC(=O)N(C1=O)c1ccc(OC)cc1)c1ccccc1C(O)=O

InChI:

InChI=1/C18H15NO5S/c1-24-12-8-6-11(7-9-12)19-16(20)10-15(17(19)21)25-14-5-3-2-4-13(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)=115.451 kcal/mol

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

Topological Properties
Globularity: 0.139423	Sterimol/B1: 3.15207	Sterimol/B2: 3.5873	Sterimol/B3: 5.29707
Sterimol/B4: 6.71584	Sterimol/L: 16.3491

Surface and Volume Properties
Accessible surface: 580.099	Positive charged surface: 346.454	Negative charged surface: 233.645	Volume: 310.625
Hydrophobic surface: 403.257	Hydrophilic surface: 176.842

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

MMs00143120
ASINEX-ZINC00629068