MMsINC Database Search


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MMsINC code: MMs00455765

Type: Neutral
Formula: C₂₁H₁₉NO₃S

SMILES:

s1cccc1C(=O)NC(Cc1ccccc1)C(OCc1ccccc1)=O

InChI:

InChI=1/C21H19NO3S/c23-20(19-12-7-13-26-19)22-18(14-16-8-3-1-4-9-16)21(24)25-15-17-10-5-2-6-11-17/h1-13,18H,14-15H2,(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7727 kcal/mol

Physical Properties
Molecular Weight: 365.453 g/mol	logS: -5.34312	SlogP: 4.09897	Reactive groups: 0

Topological Properties
Globularity: 0.0673118	Sterimol/B1: 2.62148	Sterimol/B2: 3.54406	Sterimol/B3: 3.83379
Sterimol/B4: 9.7171	Sterimol/L: 17.2202

Surface and Volume Properties
Accessible surface: 643.607	Positive charged surface: 334.702	Negative charged surface: 308.906	Volume: 347.5
Hydrophobic surface: 583.645	Hydrophilic surface: 59.962

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.