MMsINC Database Search


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MMsINC code: MMs03584101

Type: Neutral
Formula: C₂₅H₂₄N₂O₂S

SMILES:

S(=O)(=O)(\N=C(/C=C/1\N(c2c(cccc2)C\1(C)C)C)\c1ccccc1)c1cccc
c1

InChI:

InChI=1/C25H24N2O2S/c1-25(2)21-16-10-11-17-23(21)27(3)24(25)18-22(19-12-6-4-7-13-19)26-30(28,29)20-14-8-5-9-15-20/h4-18H,1-3H3/b24-18-,26-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.758 kcal/mol

Physical Properties
Molecular Weight: 416.545 g/mol	logS: -6.71204	SlogP: 5.1761	Reactive groups: 0

Topological Properties
Globularity: 0.220156	Sterimol/B1: 3.71379	Sterimol/B2: 4.69632	Sterimol/B3: 5.25204
Sterimol/B4: 9.24567	Sterimol/L: 13.7525

Surface and Volume Properties
Accessible surface: 662.619	Positive charged surface: 374.078	Negative charged surface: 288.541	Volume: 403.375
Hydrophobic surface: 589.445	Hydrophilic surface: 73.174

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.