MMsINC Database Search


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MMsINC code: MMs00177753

Type: Neutral
Formula: C₂₃H₃₀N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCc1ccc(OC)cc1)c1cc(C)c(OC)cc1

InChI:

InChI=1/C23H30N2O5S/c1-17-16-21(8-9-22(17)30-3)31(27,28)25-14-11-19(12-15-25)23(26)24-13-10-18-4-6-20(29-2)7-5-18/h4-9,16,19H,10-15H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0296 kcal/mol

Physical Properties
Molecular Weight: 446.568 g/mol	logS: -3.87047	SlogP: 2.77179	Reactive groups: 0

Topological Properties
Globularity: 0.0759605	Sterimol/B1: 2.19046	Sterimol/B2: 4.02942	Sterimol/B3: 6.23707
Sterimol/B4: 8.37483	Sterimol/L: 18.8925

Surface and Volume Properties
Accessible surface: 754.114	Positive charged surface: 533.42	Negative charged surface: 220.694	Volume: 423.5
Hydrophobic surface: 640.894	Hydrophilic surface: 113.22

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.