MMsINC Database Search


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MMsINC code: MMs00351466

Type: Neutral
Formula: C₁₇H₁₃NO₅S

SMILES:

S1\C(=C/c2oc(cc2)-c2cc(ccc2C)C(O)=O)\C(=O)N(C)C1=O

InChI:

InChI=1/C17H13NO5S/c1-9-3-4-10(16(20)21)7-12(9)13-6-5-11(23-13)8-14-15(19)18(2)17(22)24-14/h3-8H,1-2H3,(H,20,21)/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4618 kcal/mol

Physical Properties
Molecular Weight: 343.359 g/mol	logS: -5.57474	SlogP: 3.61932	Reactive groups: 0

Topological Properties
Globularity: 0.0703592	Sterimol/B1: 2.50759	Sterimol/B2: 3.19477	Sterimol/B3: 5.50408
Sterimol/B4: 6.80335	Sterimol/L: 17.1176

Surface and Volume Properties
Accessible surface: 554.927	Positive charged surface: 310.164	Negative charged surface: 244.763	Volume: 299.375
Hydrophobic surface: 346.956	Hydrophilic surface: 207.971

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00351467
ASINEX-ZINC04550407