MMsINC Database Search


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MMsINC code: MMs00983220

Type: Neutral
Formula: C₂₂H₁₉NO₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)N1CCc2c(C1)cccc2)cccc3C

InChI:

InChI=1/C22H19NO2S/c1-14-5-4-8-18-20(14)21-17(13-25-18)11-19(26-21)22(24)23-10-9-15-6-2-3-7-16(15)12-23/h2-8,11H,9-10,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.318 kcal/mol

Physical Properties
Molecular Weight: 361.465 g/mol	logS: -6.22534	SlogP: 5.34719	Reactive groups: 0

Topological Properties
Globularity: 0.0810281	Sterimol/B1: 2.56136	Sterimol/B2: 3.24613	Sterimol/B3: 5.10319
Sterimol/B4: 7.16203	Sterimol/L: 16.015

Surface and Volume Properties
Accessible surface: 585.825	Positive charged surface: 353.824	Negative charged surface: 232	Volume: 339.625
Hydrophobic surface: 526.64	Hydrophilic surface: 59.185

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.