MMsINC Database Search


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MMsINC code: MMs01523415

Type: Neutral
Formula: C₂₃H₃₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccc(cc1)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C23H30N2O3S/c1-17(2)20-8-10-22(11-9-20)29(27,28)25-14-12-21(13-15-25)23(26)24-16-19-6-4-18(3)5-7-19/h4-11,17,21H,12-16H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0711 kcal/mol

Physical Properties
Molecular Weight: 414.57 g/mol	logS: -5.52605	SlogP: 4.10192	Reactive groups: 0

Topological Properties
Globularity: 0.0856373	Sterimol/B1: 3.20513	Sterimol/B2: 4.02837	Sterimol/B3: 5.51998
Sterimol/B4: 7.38233	Sterimol/L: 19.2514

Surface and Volume Properties
Accessible surface: 722.606	Positive charged surface: 461.228	Negative charged surface: 261.378	Volume: 408.5
Hydrophobic surface: 580.204	Hydrophilic surface: 142.402

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.