MMsINC Database Search


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MMsINC code: MMs02584720

Type: Neutral
Formula: C₁₇H₁₉NO₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(C)c(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0681 kcal/mol

Physical Properties
Molecular Weight: 317.409 g/mol	logS: -3.84423	SlogP: 3.14509	Reactive groups: 0

Topological Properties
Globularity: 0.103482	Sterimol/B1: 2.90233	Sterimol/B2: 3.44219	Sterimol/B3: 5.46301
Sterimol/B4: 6.40254	Sterimol/L: 14.8256

Surface and Volume Properties
Accessible surface: 554.425	Positive charged surface: 339.548	Negative charged surface: 214.877	Volume: 299.5
Hydrophobic surface: 476.712	Hydrophilic surface: 77.713

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