MMsINC Database Search


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MMsINC code: MMs00204155

Type: Neutral
Formula: C₂₂H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cccnc1)c1cc(cc(c1)C)C)c1ccc(cc1)C

InChI:

InChI=1/C22H23N3O3S/c1-16-6-8-21(9-7-16)29(27,28)25(20-12-17(2)11-18(3)13-20)15-22(26)24-19-5-4-10-23-14-19/h4-14H,15H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.905 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -5.28235	SlogP: 3.84086	Reactive groups: 0

Topological Properties
Globularity: 0.130716	Sterimol/B1: 3.2593	Sterimol/B2: 4.62194	Sterimol/B3: 4.62545
Sterimol/B4: 9.02875	Sterimol/L: 17.9236

Surface and Volume Properties
Accessible surface: 690.03	Positive charged surface: 430.772	Negative charged surface: 259.259	Volume: 389
Hydrophobic surface: 593.844	Hydrophilic surface: 96.186

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.