MMsINC Database Search


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MMsINC code: MMs01119960

Type: Neutral
Formula: C₁₇H₁₅NO₄S

SMILES:

S1CC(NC1c1cc(OC(=O)c2ccccc2)ccc1)C(O)=O

InChI:

InChI=1/C17H15NO4S/c19-16(20)14-10-23-15(18-14)12-7-4-8-13(9-12)22-17(21)11-5-2-1-3-6-11/h1-9,14-15,18H,10H2,(H,19,20)/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.925 kcal/mol

Physical Properties
Molecular Weight: 329.376 g/mol	logS: -4.25673	SlogP: 2.7895	Reactive groups: 0

Topological Properties
Globularity: 0.0870889	Sterimol/B1: 3.70305	Sterimol/B2: 3.97488	Sterimol/B3: 4.1213
Sterimol/B4: 7.9096	Sterimol/L: 14.8108

Surface and Volume Properties
Accessible surface: 568.027	Positive charged surface: 307.365	Negative charged surface: 260.662	Volume: 296.625
Hydrophobic surface: 390.58	Hydrophilic surface: 177.447

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01119961
CHEMSTAR-ZINC04571997