MMsINC Database Search


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MMsINC code: MMs02260278

Type: Neutral
Formula: C₁₆H₁₅NO₄S

SMILES:

S(C(Nc1ccccc1C(O)=O)c1ccccc1)CC(O)=O

InChI:

InChI=1/C16H15NO4S/c18-14(19)10-22-15(11-6-2-1-3-7-11)17-13-9-5-4-8-12(13)16(20)21/h1-9,15,17H,10H2,(H,18,19)(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1165 kcal/mol

Physical Properties
Molecular Weight: 317.365 g/mol	logS: -3.78709	SlogP: 3.4088	Reactive groups: 0

Topological Properties
Globularity: 0.184786	Sterimol/B1: 2.50325	Sterimol/B2: 3.21237	Sterimol/B3: 5.07437
Sterimol/B4: 8.93071	Sterimol/L: 12.7605

Surface and Volume Properties
Accessible surface: 548.686	Positive charged surface: 293.057	Negative charged surface: 255.629	Volume: 288
Hydrophobic surface: 336.338	Hydrophilic surface: 212.348

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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

MMs02260279
NCID-ZINC01608946