MMsINC Database Search


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MMsINC code: MMs03760444

Type: Neutral
Formula: C₂₃H₂₃NO₃S

SMILES:

S(C(c1ccc(OC)cc1)(c1ccccc1)c1ccccc1)CC(N)C(O)=O

InChI:

InChI=1/C23H23NO3S/c1-27-20-14-12-19(13-15-20)23(17-8-4-2-5-9-17,18-10-6-3-7-11-18)28-16-21(24)22(25)26/h2-15,21H,16,24H2,1H3,(H,25,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.546 kcal/mol

Physical Properties
Molecular Weight: 393.507 g/mol	logS: -5.6237	SlogP: 4.4437	Reactive groups: 0

Topological Properties
Globularity: 0.300764	Sterimol/B1: 3.96028	Sterimol/B2: 5.12593	Sterimol/B3: 6.56647
Sterimol/B4: 6.9708	Sterimol/L: 16.7329

Surface and Volume Properties
Accessible surface: 642.377	Positive charged surface: 405.237	Negative charged surface: 237.14	Volume: 378.125
Hydrophobic surface: 477.528	Hydrophilic surface: 164.849

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.