MMsINC Database Search


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MMsINC code: MMs00530821

Type: Neutral
Formula: C₂₅H₂₃NO₂S

SMILES:

S(c1c2c(n(Cc3ccccc3)c1CC(OCC)=O)cccc2)c1ccccc1

InChI:

InChI=1/C25H23NO2S/c1-2-28-24(27)17-23-25(29-20-13-7-4-8-14-20)21-15-9-10-16-22(21)26(23)18-19-11-5-3-6-12-19/h3-16H,2,17-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7524 kcal/mol

Physical Properties
Molecular Weight: 401.53 g/mol	logS: -7.10528	SlogP: 6.21277	Reactive groups: 1

Topological Properties
Globularity: 0.119326	Sterimol/B1: 2.23861	Sterimol/B2: 2.98151	Sterimol/B3: 4.98988
Sterimol/B4: 11.5128	Sterimol/L: 15.7038

Surface and Volume Properties
Accessible surface: 658.072	Positive charged surface: 383.83	Negative charged surface: 271.534	Volume: 400.75
Hydrophobic surface: 609.874	Hydrophilic surface: 48.198

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.