MMsINC Database Search


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MMsINC code: MMs00852059

Type: Neutral
Formula: C₁₈H₁₉NO₃S

SMILES:

S(=O)(=O)(C1(CC1)C(=O)Nc1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C18H19NO3S/c1-13-3-7-15(8-4-13)19-17(20)18(11-12-18)23(21,22)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2943 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -5.02222	SlogP: 3.24844	Reactive groups: 0

Topological Properties
Globularity: 0.121302	Sterimol/B1: 3.30922	Sterimol/B2: 4.01106	Sterimol/B3: 4.68848
Sterimol/B4: 7.73626	Sterimol/L: 14.7772

Surface and Volume Properties
Accessible surface: 570.665	Positive charged surface: 311.023	Negative charged surface: 259.643	Volume: 311.875
Hydrophobic surface: 465.564	Hydrophilic surface: 105.101

Pharmacophoric Properties
Hydrogen bond donors: 1	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.