MMsINC Database Search


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MMsINC code: MMs00741695

Type: Neutral
Formula: C₁₇H₁₇NO₄S

SMILES:

S(CC(=O)NCCOc1ccccc1)c1ccccc1C(O)=O

InChI:

InChI=1/C17H17NO4S/c19-16(18-10-11-22-13-6-2-1-3-7-13)12-23-15-9-5-4-8-14(15)17(20)21/h1-9H,10-12H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6328 kcal/mol

Physical Properties
Molecular Weight: 331.392 g/mol	logS: -4.39297	SlogP: 2.6721	Reactive groups: 0

Topological Properties
Globularity: 0.0285673	Sterimol/B1: 3.20097	Sterimol/B2: 3.42856	Sterimol/B3: 3.49541
Sterimol/B4: 5.97175	Sterimol/L: 18.8106

Surface and Volume Properties
Accessible surface: 601.453	Positive charged surface: 358.243	Negative charged surface: 243.21	Volume: 305.75
Hydrophobic surface: 439.46	Hydrophilic surface: 161.993

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00741696
CHEMBRIDGE-ZINC02924492