MMsINC Database Search


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MMsINC code: MMs02069761

Type: Neutral
Formula: C₂₄H₂₂N₂O₂S

SMILES:

S(=O)(=O)(c1cnc2c(cccc2)c1NCc1ccccc1)c1ccc(cc1)CC

InChI:

InChI=1/C24H22N2O2S/c1-2-18-12-14-20(15-13-18)29(27,28)23-17-25-22-11-7-6-10-21(22)24(23)26-16-19-8-4-3-5-9-19/h3-15,17H,2,16H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.131 kcal/mol

Physical Properties
Molecular Weight: 402.518 g/mol	logS: -6.49147	SlogP: 5.50847	Reactive groups: 0

Topological Properties
Globularity: 0.177917	Sterimol/B1: 3.18399	Sterimol/B2: 4.92936	Sterimol/B3: 5.86559
Sterimol/B4: 8.35817	Sterimol/L: 15.9245

Surface and Volume Properties
Accessible surface: 639.622	Positive charged surface: 352.109	Negative charged surface: 283.623	Volume: 384.75
Hydrophobic surface: 544.35	Hydrophilic surface: 95.272

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.