MMsINC Database Search


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MMsINC code: MMs01238582

Type: Neutral
Formula: C₂₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1C)c1ccc(cc1)C(=O)Nc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C26H24N2O3S/c1-19-8-3-4-10-22(19)18-28(32(2,30)31)23-16-14-21(15-17-23)26(29)27-25-13-7-11-20-9-5-6-12-24(20)25/h3-17H,18H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.449 kcal/mol

Physical Properties
Molecular Weight: 444.555 g/mol	logS: -7.38813	SlogP: 5.63312	Reactive groups: 0

Topological Properties
Globularity: 0.0498131	Sterimol/B1: 3.18536	Sterimol/B2: 3.53813	Sterimol/B3: 4.89964
Sterimol/B4: 6.59098	Sterimol/L: 19.6736

Surface and Volume Properties
Accessible surface: 685.767	Positive charged surface: 352.448	Negative charged surface: 322.299	Volume: 418.25
Hydrophobic surface: 591.384	Hydrophilic surface: 94.383

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.