MMsINC Database Search


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MMsINC code: MMs03124319

Type: Neutral
Formula: C₂₅H₂₃NO₃S

SMILES:

S(C(c1ccccc1)(c1ccccc1)c1ccccc1)C1N(CC(OC)=O)C(=O)C1

InChI:

InChI=1/C25H23NO3S/c1-29-24(28)18-26-22(27)17-23(26)30-25(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,23H,17-18H2,1H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.313 kcal/mol

Physical Properties
Molecular Weight: 417.529 g/mol	logS: -6.27236	SlogP: 4.7546	Reactive groups: 1

Topological Properties
Globularity: 0.424683	Sterimol/B1: 3.85086	Sterimol/B2: 4.55641	Sterimol/B3: 7.42323
Sterimol/B4: 7.59875	Sterimol/L: 13.7896

Surface and Volume Properties
Accessible surface: 649.444	Positive charged surface: 386.276	Negative charged surface: 237.596	Volume: 400.5
Hydrophobic surface: 557.313	Hydrophilic surface: 92.131

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.