MMsINC Database Search


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MMsINC code: MMs01507236

Type: Neutral
Formula: C₂₃H₃₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)CCCOc1cc(ccc1)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C23H30N2O4S/c1-18-6-4-7-21(16-18)29-15-5-8-23(26)24-11-13-25(14-12-24)30(27,28)22-10-9-19(2)20(3)17-22/h4,6-7,9-10,16-17H,5,8,11-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.056 kcal/mol

Physical Properties
Molecular Weight: 430.569 g/mol	logS: -4.86403	SlogP: 3.30396	Reactive groups: 0

Topological Properties
Globularity: 0.0512001	Sterimol/B1: 2.78567	Sterimol/B2: 4.44582	Sterimol/B3: 6.00833
Sterimol/B4: 6.25585	Sterimol/L: 22.7478

Surface and Volume Properties
Accessible surface: 750.034	Positive charged surface: 482.059	Negative charged surface: 267.975	Volume: 415.125
Hydrophobic surface: 661.532	Hydrophilic surface: 88.502

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.