MMsINC Database Search


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MMsINC code: MMs00976335

Type: Neutral
Formula: C₂₂H₂₄N₂O₄S

SMILES:

S(=O)(=O)(CCC(=O)N(CC=C)c1ccccc1)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C22H24N2O4S/c1-3-13-24(19-7-5-4-6-8-19)22(26)12-15-29(27,28)20-9-10-21-18(16-20)11-14-23(21)17(2)25/h3-10,16H,1,11-15H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1386 kcal/mol

Physical Properties
Molecular Weight: 412.51 g/mol	logS: -4.08149	SlogP: 2.97857	Reactive groups: 0

Topological Properties
Globularity: 0.0669456	Sterimol/B1: 3.0313	Sterimol/B2: 4.12275	Sterimol/B3: 5.32135
Sterimol/B4: 6.08063	Sterimol/L: 19.4104

Surface and Volume Properties
Accessible surface: 698.721	Positive charged surface: 402.115	Negative charged surface: 296.606	Volume: 388.875
Hydrophobic surface: 530.639	Hydrophilic surface: 168.082

Pharmacophoric Properties
Hydrogen bond donors: 0	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.