MMsINC Database Search


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MMsINC code: MMs00084278

Type: Neutral
Formula: C₁₉H₂₃NO₂S

SMILES:

S(=O)(=O)(N1c2c(cccc2)C(CC1(C)C)C)c1ccc(cc1)C

InChI:

InChI=1/C19H23NO2S/c1-14-9-11-16(12-10-14)23(21,22)20-18-8-6-5-7-17(18)15(2)13-19(20,3)4/h5-12,15H,13H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.127 kcal/mol

Physical Properties
Molecular Weight: 329.464 g/mol	logS: -5.1515	SlogP: 4.47612	Reactive groups: 0

Topological Properties
Globularity: 0.126521	Sterimol/B1: 2.20591	Sterimol/B2: 5.2434	Sterimol/B3: 5.627
Sterimol/B4: 5.63676	Sterimol/L: 14.6738

Surface and Volume Properties
Accessible surface: 534.578	Positive charged surface: 306.843	Negative charged surface: 227.734	Volume: 318
Hydrophobic surface: 440.345	Hydrophilic surface: 94.233

Pharmacophoric Properties
Hydrogen bond donors: 0	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.