MMsINC Database Search


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MMsINC code: MMs01119964

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6094 kcal/mol

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

Topological Properties
Globularity: 0.0529467	Sterimol/B1: 3.11581	Sterimol/B2: 3.57685	Sterimol/B3: 3.92516
Sterimol/B4: 5.86285	Sterimol/L: 18.9344

Surface and Volume Properties
Accessible surface: 568.863	Positive charged surface: 308.006	Negative charged surface: 260.857	Volume: 294.625
Hydrophobic surface: 386.924	Hydrophilic surface: 181.939

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

MMs01119965
CHEMSTAR-ZINC04572000