MMsINC Database Search


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MMsINC code: MMs00940901

Type: Neutral
Formula: C₂₅H₂₄N₂O₂S

SMILES:

S(=O)(=O)(n1c2c(nc1\C=C\c1ccc(cc1)C)cccc2)c1c(cc(cc1C)C)C

InChI:

InChI=1/C25H24N2O2S/c1-17-9-11-21(12-10-17)13-14-24-26-22-7-5-6-8-23(22)27(24)30(28,29)25-19(3)15-18(2)16-20(25)4/h5-16H,1-4H3/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.485 kcal/mol

Physical Properties
Molecular Weight: 416.545 g/mol	logS: -7.09342	SlogP: 5.67738	Reactive groups: 0

Topological Properties
Globularity: 0.0898266	Sterimol/B1: 4.00982	Sterimol/B2: 4.47727	Sterimol/B3: 5.40439
Sterimol/B4: 7.85801	Sterimol/L: 16.5508

Surface and Volume Properties
Accessible surface: 661.118	Positive charged surface: 356.272	Negative charged surface: 304.846	Volume: 399.5
Hydrophobic surface: 603.76	Hydrophilic surface: 57.358

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.