MMsINC Database Search


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MMsINC code: MMs00660956

Type: Neutral
Formula: C₂₁H₁₉NO₃S

SMILES:

s1cccc1C(=O)Nc1ccc(OCC(=O)c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C21H19NO3S/c1-14-5-6-16(12-15(14)2)19(23)13-25-18-9-7-17(8-10-18)22-21(24)20-4-3-11-26-20/h3-12H,13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.588 kcal/mol

Physical Properties
Molecular Weight: 365.453 g/mol	logS: -6.25901	SlogP: 4.87894	Reactive groups: 0

Topological Properties
Globularity: 0.00712747	Sterimol/B1: 2.45228	Sterimol/B2: 2.7597	Sterimol/B3: 2.81339
Sterimol/B4: 7.50118	Sterimol/L: 21.5381

Surface and Volume Properties
Accessible surface: 656.146	Positive charged surface: 335.711	Negative charged surface: 320.435	Volume: 348
Hydrophobic surface: 571.351	Hydrophilic surface: 84.795

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.