MMsINC Database Search


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MMsINC code: MMs01506858

Type: Neutral
Formula: C₂₄H₃₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)CCc1ccc(OC)cc1)c1c(C)c(cc(C)c1C)C

InChI:

InChI=1/C24H32N2O4S/c1-17-16-18(2)20(4)24(19(17)3)31(28,29)26-14-12-25(13-15-26)23(27)11-8-21-6-9-22(30-5)10-7-21/h6-7,9-10,16H,8,11-15H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.259 kcal/mol

Physical Properties
Molecular Weight: 444.596 g/mol	logS: -4.54431	SlogP: 3.39455	Reactive groups: 0

Topological Properties
Globularity: 0.058259	Sterimol/B1: 2.38935	Sterimol/B2: 4.76396	Sterimol/B3: 6.1815
Sterimol/B4: 6.31855	Sterimol/L: 21.1364

Surface and Volume Properties
Accessible surface: 728.172	Positive charged surface: 487.133	Negative charged surface: 241.039	Volume: 427.75
Hydrophobic surface: 646.386	Hydrophilic surface: 81.786

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.