MMsINC Database Search


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MMsINC code: MMs00892806

Type: Neutral
Formula: C₁₉H₂₃NO₃S

SMILES:

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

InChI:

InChI=1/C19H23NO3S/c1-15-6-8-18(9-7-15)24(22,23)13-11-19(21)20-12-10-17-5-3-4-16(2)14-17/h3-9,14H,10-13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4836 kcal/mol

Physical Properties
Molecular Weight: 345.463 g/mol	logS: -4.35727	SlogP: 2.82611	Reactive groups: 0

Topological Properties
Globularity: 0.0485953	Sterimol/B1: 2.63132	Sterimol/B2: 3.31741	Sterimol/B3: 5.29604
Sterimol/B4: 6.31379	Sterimol/L: 20.5598

Surface and Volume Properties
Accessible surface: 651.38	Positive charged surface: 379.521	Negative charged surface: 271.858	Volume: 338.25
Hydrophobic surface: 546.13	Hydrophilic surface: 105.25

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.