MMsINC Database Search


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MMsINC code: MMs01150413

Type: Neutral
Formula: C₂₂H₂₁NO₂S

SMILES:

s1c2c(cc1)C(N(CC2)C(=O)c1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C22H21NO2S/c1-15-3-5-16(6-4-15)21-19-12-14-26-20(19)11-13-23(21)22(24)17-7-9-18(25-2)10-8-17/h3-10,12,14,21H,11,13H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.04 kcal/mol

Physical Properties
Molecular Weight: 363.481 g/mol	logS: -5.47566	SlogP: 4.94849	Reactive groups: 0

Topological Properties
Globularity: 0.0855613	Sterimol/B1: 2.19417	Sterimol/B2: 3.28482	Sterimol/B3: 4.44187
Sterimol/B4: 9.96016	Sterimol/L: 16.5395

Surface and Volume Properties
Accessible surface: 605.882	Positive charged surface: 383.826	Negative charged surface: 222.055	Volume: 349.125
Hydrophobic surface: 584.385	Hydrophilic surface: 21.497

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.