MMsINC Database Search


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MMsINC code: MMs01809092

Type: Neutral
Formula: C₂₄H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1cc2c(nc1O)cc(cc2)C)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C24H22N2O3S/c1-17-9-12-22(13-10-17)30(28,29)26(21-6-4-3-5-7-21)16-20-15-19-11-8-18(2)14-23(19)25-24(20)27/h3-15H,16H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.801 kcal/mol

Physical Properties
Molecular Weight: 418.517 g/mol	logS: -6.37589	SlogP: 5.21914	Reactive groups: 0

Topological Properties
Globularity: 0.0814586	Sterimol/B1: 3.07958	Sterimol/B2: 3.83613	Sterimol/B3: 4.54252
Sterimol/B4: 8.48553	Sterimol/L: 18.7295

Surface and Volume Properties
Accessible surface: 667.449	Positive charged surface: 361.718	Negative charged surface: 300.314	Volume: 390.125
Hydrophobic surface: 538.771	Hydrophilic surface: 128.678

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.