MMsINC Database Search


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MMsINC code: MMs00164457

Type: Neutral
Formula: C₂₅H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H26N2O3S/c28-25(26-24(20-10-4-1-5-11-20)21-12-6-2-7-13-21)22-16-18-27(19-17-22)31(29,30)23-14-8-3-9-15-23/h1-15,22,24H,16-19H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7515 kcal/mol

Physical Properties
Molecular Weight: 434.56 g/mol	logS: -5.31567	SlogP: 4.0886	Reactive groups: 0

Topological Properties
Globularity: 0.0766268	Sterimol/B1: 2.39568	Sterimol/B2: 4.2152	Sterimol/B3: 4.64964
Sterimol/B4: 9.22164	Sterimol/L: 18.1204

Surface and Volume Properties
Accessible surface: 717.899	Positive charged surface: 400.978	Negative charged surface: 316.921	Volume: 416.875
Hydrophobic surface: 641.605	Hydrophilic surface: 76.294

Pharmacophoric Properties
Hydrogen bond donors: 1	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.