MMsINC Database Search


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MMsINC code: MMs00212272

Type: Neutral
Formula: C₂₅H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)C(c1ccccc1)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C25H26N2O3S/c28-25(24(22-12-6-2-7-13-22)23-14-8-3-9-15-23)26-16-18-27(19-17-26)31(29,30)20-21-10-4-1-5-11-21/h1-15,24H,16-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.664 kcal/mol

Physical Properties
Molecular Weight: 434.56 g/mol	logS: -4.92973	SlogP: 3.7591	Reactive groups: 0

Topological Properties
Globularity: 0.0722638	Sterimol/B1: 3.64865	Sterimol/B2: 4.59049	Sterimol/B3: 4.64065
Sterimol/B4: 6.10484	Sterimol/L: 20.6542

Surface and Volume Properties
Accessible surface: 701.002	Positive charged surface: 423.678	Negative charged surface: 277.325	Volume: 413.125
Hydrophobic surface: 634.599	Hydrophilic surface: 66.403

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.