MMsINC Database Search


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MMsINC code: MMs00568329

Type: Neutral
Formula: C₁₉H₂₃NO₃S

SMILES:

S(=O)(=O)(N1c2c(CC1C)cccc2)c1ccc(OCC)c(C)c1C

InChI:

InChI=1/C19H23NO3S/c1-5-23-18-10-11-19(15(4)14(18)3)24(21,22)20-13(2)12-16-8-6-7-9-17(16)20/h6-11,13H,5,12H2,1-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8268 kcal/mol

Physical Properties
Molecular Weight: 345.463 g/mol	logS: -4.33191	SlogP: 3.84201	Reactive groups: 0

Topological Properties
Globularity: 0.181995	Sterimol/B1: 2.54633	Sterimol/B2: 4.48648	Sterimol/B3: 5.41275
Sterimol/B4: 8.05122	Sterimol/L: 14.2115

Surface and Volume Properties
Accessible surface: 579.887	Positive charged surface: 365.925	Negative charged surface: 213.962	Volume: 330.125
Hydrophobic surface: 496.427	Hydrophilic surface: 83.46

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.