MMsINC Database Search


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MMsINC code: MMs01285973

Type: Neutral
Formula: C₁₇H₁₉NO₃S

SMILES:

S(=O)(=O)(N1c2c(CC1C)cccc2)c1ccc(OCC)cc1

InChI:

InChI=1/C17H19NO3S/c1-3-21-15-8-10-16(11-9-15)22(19,20)18-13(2)12-14-6-4-5-7-17(14)18/h4-11,13H,3,12H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4308 kcal/mol

Physical Properties
Molecular Weight: 317.409 g/mol	logS: -4.01097	SlogP: 3.22517	Reactive groups: 0

Topological Properties
Globularity: 0.116361	Sterimol/B1: 2.55451	Sterimol/B2: 4.57551	Sterimol/B3: 5.53101
Sterimol/B4: 5.69852	Sterimol/L: 14.7915

Surface and Volume Properties
Accessible surface: 536.846	Positive charged surface: 317.795	Negative charged surface: 219.051	Volume: 298
Hydrophobic surface: 437.227	Hydrophilic surface: 99.619

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.