MMsINC Database Search


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MMsINC code: MMs01946025

Type: Neutral
Formula: C₂₀H₂₅NO₄S

SMILES:

S(=O)(=O)(N1CCc2c(cc(OC)c(OC)c2)C1C)c1cc(ccc1C)C

InChI:

InChI=1/C20H25NO4S/c1-13-6-7-14(2)20(10-13)26(22,23)21-9-8-16-11-18(24-4)19(25-5)12-17(16)15(21)3/h6-7,10-12,15H,8-9H2,1-5H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.349 kcal/mol

Physical Properties
Molecular Weight: 375.489 g/mol	logS: -4.31257	SlogP: 3.72411	Reactive groups: 0

Topological Properties
Globularity: 0.250674	Sterimol/B1: 4.47902	Sterimol/B2: 4.52259	Sterimol/B3: 4.82752
Sterimol/B4: 6.77968	Sterimol/L: 15.2685

Surface and Volume Properties
Accessible surface: 596.066	Positive charged surface: 409.768	Negative charged surface: 186.298	Volume: 356
Hydrophobic surface: 509.949	Hydrophilic surface: 86.117

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.