MMsINC Database Search


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MMsINC code: MMs03069707

Type: Neutral
Formula: C₂₂H₂₃NO₂S

SMILES:

s1c2c(cc1C(N1CCC(CC1)C(O)=O)c1ccc(cc1)C)cccc2

InChI:

InChI=1/C22H23NO2S/c1-15-6-8-16(9-7-15)21(23-12-10-17(11-13-23)22(24)25)20-14-18-4-2-3-5-19(18)26-20/h2-9,14,17,21H,10-13H2,1H3,(H,24,25)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6529 kcal/mol

Physical Properties
Molecular Weight: 365.497 g/mol	logS: -5.4562	SlogP: 5.19122	Reactive groups: 0

Topological Properties
Globularity: 0.158924	Sterimol/B1: 2.08191	Sterimol/B2: 3.48785	Sterimol/B3: 4.64701
Sterimol/B4: 11.7347	Sterimol/L: 15.1914

Surface and Volume Properties
Accessible surface: 628.081	Positive charged surface: 383.649	Negative charged surface: 238.749	Volume: 358.125
Hydrophobic surface: 538.113	Hydrophilic surface: 89.968

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.