MMsINC Database Search


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MMsINC code: MMs00249973

Type: Neutral
Formula: C₂₃H₂₇N₃O₂S

SMILES:

S(=O)(=O)(N1CCC(CC1)c1n[nH]c(c1)-c1ccccc1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C23H27N3O2S/c1-16-13-17(2)23(18(3)14-16)29(27,28)26-11-9-20(10-12-26)22-15-21(24-25-22)19-7-5-4-6-8-19/h4-8,13-15,20H,9-12H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8259 kcal/mol

Physical Properties
Molecular Weight: 409.554 g/mol	logS: -5.33375	SlogP: 4.57026	Reactive groups: 0

Topological Properties
Globularity: 0.0527576	Sterimol/B1: 2.93502	Sterimol/B2: 4.36172	Sterimol/B3: 4.79289
Sterimol/B4: 5.08351	Sterimol/L: 20.9274

Surface and Volume Properties
Accessible surface: 668.7	Positive charged surface: 399.3	Negative charged surface: 269.399	Volume: 394.875
Hydrophobic surface: 569.213	Hydrophilic surface: 99.487

Pharmacophoric Properties
Hydrogen bond donors: 2	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.