MMsINC Database Search


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MMsINC code: MMs00161853

Type: Neutral
Formula: C₂₅H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)C(c1ccccc1)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C25H26N2O3S/c1-20-12-14-23(15-13-20)31(29,30)27-18-16-26(17-19-27)25(28)24(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,24H,16-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.472 kcal/mol

Physical Properties
Molecular Weight: 434.56 g/mol	logS: -5.45961	SlogP: 3.66002	Reactive groups: 0

Topological Properties
Globularity: 0.112164	Sterimol/B1: 2.95685	Sterimol/B2: 3.87875	Sterimol/B3: 5.58143
Sterimol/B4: 7.56177	Sterimol/L: 18.6595

Surface and Volume Properties
Accessible surface: 704.726	Positive charged surface: 411.061	Negative charged surface: 293.665	Volume: 414.375
Hydrophobic surface: 631.364	Hydrophilic surface: 73.362

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.