MMsINC Database Search


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MMsINC code: MMs00533682

Type: Neutral
Formula: C₂₁H₂₃NO₃S

SMILES:

S(=O)(=O)(NCCOc1ccccc1C(C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H23NO3S/c1-16(2)20-9-5-6-10-21(20)25-14-13-22-26(23,24)19-12-11-17-7-3-4-8-18(17)15-19/h3-12,15-16,22H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1393 kcal/mol

Physical Properties
Molecular Weight: 369.485 g/mol	logS: -6.13637	SlogP: 4.3205	Reactive groups: 0

Topological Properties
Globularity: 0.11823	Sterimol/B1: 2.37312	Sterimol/B2: 3.36236	Sterimol/B3: 6.34453
Sterimol/B4: 7.73655	Sterimol/L: 16.9584

Surface and Volume Properties
Accessible surface: 645.709	Positive charged surface: 368.811	Negative charged surface: 267.491	Volume: 355.875
Hydrophobic surface: 529.821	Hydrophilic surface: 115.888

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.