MMsINC Database Search


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MMsINC code: MMs00145878

Type: Neutral
Formula: C₂₅H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)N(Cc1ccccc1)C)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C25H28N2O3S/c1-19-10-15-24(16-20(19)2)27(31(4,29)30)18-22-11-13-23(14-12-22)25(28)26(3)17-21-8-6-5-7-9-21/h5-16H,17-18H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.991 kcal/mol

Physical Properties
Molecular Weight: 436.576 g/mol	logS: -5.82222	SlogP: 5.07464	Reactive groups: 0

Topological Properties
Globularity: 0.108577	Sterimol/B1: 2.14078	Sterimol/B2: 3.68858	Sterimol/B3: 4.77604
Sterimol/B4: 9.19049	Sterimol/L: 15.7289

Surface and Volume Properties
Accessible surface: 725.259	Positive charged surface: 440.886	Negative charged surface: 284.373	Volume: 427.125
Hydrophobic surface: 639.221	Hydrophilic surface: 86.038

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.