MMsINC Database Search


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MMsINC code: MMs00187671

Type: Neutral
Formula: C₂₅H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)NCc1ccc(OC)cc1)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C25H28N2O4S/c1-18-5-12-23(15-19(18)2)27(32(4,29)30)17-21-6-10-22(11-7-21)25(28)26-16-20-8-13-24(31-3)14-9-20/h5-15H,16-17H2,1-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.471 kcal/mol

Physical Properties
Molecular Weight: 452.575 g/mol	logS: -5.97859	SlogP: 4.74104	Reactive groups: 0

Topological Properties
Globularity: 0.0772146	Sterimol/B1: 1.969	Sterimol/B2: 3.74867	Sterimol/B3: 4.40189
Sterimol/B4: 10.419	Sterimol/L: 19.419

Surface and Volume Properties
Accessible surface: 768.469	Positive charged surface: 474.89	Negative charged surface: 293.579	Volume: 434.375
Hydrophobic surface: 657.538	Hydrophilic surface: 110.931

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.