MMsINC Database Search


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MMsINC code: MMs01146842

Type: Neutral
Formula: C₁₉H₂₁NO₃S

SMILES:

S1CCN(C(=O)c2ccccc2C)C1c1cc(OC)ccc1OC

InChI:

InChI=1/C19H21NO3S/c1-13-6-4-5-7-15(13)18(21)20-10-11-24-19(20)16-12-14(22-2)8-9-17(16)23-3/h4-9,12,19H,10-11H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.732 kcal/mol

Physical Properties
Molecular Weight: 343.447 g/mol	logS: -4.78905	SlogP: 3.99552	Reactive groups: 0

Topological Properties
Globularity: 0.150616	Sterimol/B1: 2.10989	Sterimol/B2: 5.34619	Sterimol/B3: 6.5941
Sterimol/B4: 6.64619	Sterimol/L: 14.5222

Surface and Volume Properties
Accessible surface: 582.853	Positive charged surface: 410.96	Negative charged surface: 171.893	Volume: 327.75
Hydrophobic surface: 527.766	Hydrophilic surface: 55.087

Pharmacophoric Properties
Hydrogen bond donors: 0	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.