MMsINC Database Search


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MMsINC code: MMs00745547

Type: Neutral
Formula: C₁₉H₂₃NO₃S

SMILES:

S(Cc1cc(ccc1)C)CCNC(=O)COc1ccccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7553 kcal/mol

Physical Properties
Molecular Weight: 345.463 g/mol	logS: -4.89191	SlogP: 3.69842	Reactive groups: 0

Topological Properties
Globularity: 0.0288396	Sterimol/B1: 2.23087	Sterimol/B2: 4.24072	Sterimol/B3: 5.65933
Sterimol/B4: 6.03377	Sterimol/L: 21.427

Surface and Volume Properties
Accessible surface: 671.682	Positive charged surface: 449.258	Negative charged surface: 222.424	Volume: 345.25
Hydrophobic surface: 571.671	Hydrophilic surface: 100.011

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.