MMsINC Database Search


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MMsINC code: MMs00507502

Type: Neutral
Formula: C₂₅H₂₄N₂O₂S

SMILES:

S(c1c2cc(OC)ccc2n(C)c1CC(=O)Nc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C25H24N2O2S/c1-17-9-11-18(12-10-17)26-24(28)16-23-25(30-20-7-5-4-6-8-20)21-15-19(29-3)13-14-22(21)27(23)2/h4-15H,16H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.751 kcal/mol

Physical Properties
Molecular Weight: 416.545 g/mol	logS: -7.12273	SlogP: 6.18689	Reactive groups: 0

Topological Properties
Globularity: 0.124109	Sterimol/B1: 2.46013	Sterimol/B2: 5.73591	Sterimol/B3: 6.25931
Sterimol/B4: 6.62874	Sterimol/L: 18.6271

Surface and Volume Properties
Accessible surface: 692.225	Positive charged surface: 455.053	Negative charged surface: 234.033	Volume: 407.375
Hydrophobic surface: 656.835	Hydrophilic surface: 35.39

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.