MMsINC Database Search


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MMsINC code: MMs02069130

Type: Neutral
Formula: C₂₃H₂₂N₂O₃S

SMILES:

S1(=O)(=O)N(CCCC1)c1ccc(NC(=O)c2ccc(cc2)-c2ccccc2)cc1

InChI:

InChI=1/C23H22N2O3S/c26-23(20-10-8-19(9-11-20)18-6-2-1-3-7-18)24-21-12-14-22(15-13-21)25-16-4-5-17-29(25,27)28/h1-3,6-15H,4-5,16-17H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.322 kcal/mol

Physical Properties
Molecular Weight: 406.506 g/mol	logS: -6.24719	SlogP: 4.5359	Reactive groups: 0

Topological Properties
Globularity: 0.0144541	Sterimol/B1: 3.02747	Sterimol/B2: 3.57142	Sterimol/B3: 3.82174
Sterimol/B4: 4.44145	Sterimol/L: 22.3067

Surface and Volume Properties
Accessible surface: 664.18	Positive charged surface: 354.756	Negative charged surface: 297.941	Volume: 377.75
Hydrophobic surface: 573.23	Hydrophilic surface: 90.95

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.