MMsINC Database Search


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MMsINC code: MMs00879264

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCC(O)Cn1c2c(c3c1cccc3)cccc2)C

InChI:

InChI=1/C16H18N2O3S/c1-22(20,21)17-10-12(19)11-18-15-8-4-2-6-13(15)14-7-3-5-9-16(14)18/h2-9,12,17,19H,10-11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4581 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -3.02139	SlogP: 1.971	Reactive groups: 0

Topological Properties
Globularity: 0.0491677	Sterimol/B1: 2.91032	Sterimol/B2: 4.06305	Sterimol/B3: 5.32116
Sterimol/B4: 6.57818	Sterimol/L: 15.0617

Surface and Volume Properties
Accessible surface: 539.92	Positive charged surface: 286.957	Negative charged surface: 242.356	Volume: 292.625
Hydrophobic surface: 420.716	Hydrophilic surface: 119.204

Pharmacophoric Properties
Hydrogen bond donors: 2	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.