MMsINC Database Search


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MMsINC code: MMs03810021

Type: Neutral
Formula: C₁₈H₂₃NO₃S

SMILES:

S(=O)(=O)(NCCc1cc(OC)ccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H23NO3S/c1-14(2)16-7-9-18(10-8-16)23(20,21)19-12-11-15-5-4-6-17(13-15)22-3/h4-10,13-14,19H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5101 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -4.60697	SlogP: 3.33957	Reactive groups: 0

Topological Properties
Globularity: 0.0790886	Sterimol/B1: 2.7708	Sterimol/B2: 4.08635	Sterimol/B3: 4.34814
Sterimol/B4: 7.84667	Sterimol/L: 15.491

Surface and Volume Properties
Accessible surface: 618.663	Positive charged surface: 388.356	Negative charged surface: 230.308	Volume: 324.625
Hydrophobic surface: 485.481	Hydrophilic surface: 133.182

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.