MMsINC Database Search


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MMsINC code: MMs03134411

Type: Neutral
Formula: C₂₄H₂₃NO₂S

SMILES:

S1CCN(C(=O)c2ccccc2C)C1c1cc(OCc2ccccc2)ccc1

InChI:

InChI=1/C24H23NO2S/c1-18-8-5-6-13-22(18)23(26)25-14-15-28-24(25)20-11-7-12-21(16-20)27-17-19-9-3-2-4-10-19/h2-13,16,24H,14-15,17H2,1H3/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.361 kcal/mol

Physical Properties
Molecular Weight: 389.519 g/mol	logS: -6.50657	SlogP: 5.82372	Reactive groups: 0

Topological Properties
Globularity: 0.077248	Sterimol/B1: 2.21493	Sterimol/B2: 2.71262	Sterimol/B3: 6.00127
Sterimol/B4: 8.25442	Sterimol/L: 19.6257

Surface and Volume Properties
Accessible surface: 678.757	Positive charged surface: 391.157	Negative charged surface: 287.6	Volume: 383.875
Hydrophobic surface: 613.136	Hydrophilic surface: 65.621

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.