MMsINC Database Search


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MMsINC code: MMs02669144

Type: Neutral
Formula: C₁₈H₂₃NO₃S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1cc(C)c(OCC)cc1C

InChI:

InChI=1/C18H23NO3S/c1-5-22-17-11-14(3)18(12-13(17)2)23(20,21)19-15(4)16-9-7-6-8-10-16/h6-12,15,19H,5H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4779 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -4.0165	SlogP: 3.83714	Reactive groups: 0

Topological Properties
Globularity: 0.108795	Sterimol/B1: 2.35468	Sterimol/B2: 3.82449	Sterimol/B3: 5.78439
Sterimol/B4: 6.66161	Sterimol/L: 17.3727

Surface and Volume Properties
Accessible surface: 589.932	Positive charged surface: 342.376	Negative charged surface: 247.556	Volume: 325.875
Hydrophobic surface: 481.967	Hydrophilic surface: 107.965

Pharmacophoric Properties
Hydrogen bond donors: 1	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.