MMsINC Database Search


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MMsINC code: MMs02718626

Type: Neutral
Formula: C₂₅H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C)CC(=O)Nc1cc(ccc1)C(=O)C)c1ccc(cc1)C

InChI:

InChI=1/C25H26N2O4S/c1-18-7-11-21(12-8-18)16-27(32(30,31)24-13-9-19(2)10-14-24)17-25(29)26-23-6-4-5-22(15-23)20(3)28/h4-15H,16-17H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.744 kcal/mol

Physical Properties
Molecular Weight: 450.559 g/mol	logS: -6.32288	SlogP: 4.60204	Reactive groups: 0

Topological Properties
Globularity: 0.0817454	Sterimol/B1: 2.53548	Sterimol/B2: 2.56593	Sterimol/B3: 6.26517
Sterimol/B4: 8.86229	Sterimol/L: 18.5627

Surface and Volume Properties
Accessible surface: 717.72	Positive charged surface: 400.725	Negative charged surface: 316.995	Volume: 427.5
Hydrophobic surface: 582.05	Hydrophilic surface: 135.67

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.