MMsINC Database Search


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MMsINC code: MMs00125062

Type: Neutral
Formula: C₁₇H₂₁NO₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1cc2c(cc(OC)cc2)cc1

InChI:

InChI=1/C17H21NO3S/c1-13-7-9-18(10-8-13)22(19,20)17-6-4-14-11-16(21-2)5-3-15(14)12-17/h3-6,11-13H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.572 kcal/mol

Physical Properties
Molecular Weight: 319.425 g/mol	logS: -4.49607	SlogP: 3.269	Reactive groups: 0

Topological Properties
Globularity: 0.0557919	Sterimol/B1: 2.41361	Sterimol/B2: 3.14189	Sterimol/B3: 5.34124
Sterimol/B4: 5.47744	Sterimol/L: 17.7181

Surface and Volume Properties
Accessible surface: 549.815	Positive charged surface: 364.408	Negative charged surface: 174.106	Volume: 300.5
Hydrophobic surface: 465.811	Hydrophilic surface: 84.004

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.