MMsINC Database Search


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MMsINC code: MMs00927488

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc2CCN(c2cc1)C(=O)CC

InChI:

InChI=1/C19H20N2O3S/c1-2-19(22)20-11-9-15-13-16(7-8-17(15)20)25(23,24)21-12-10-14-5-3-4-6-18(14)21/h3-8,13H,2,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0593 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -3.79527	SlogP: 2.73704	Reactive groups: 0

Topological Properties
Globularity: 0.0851779	Sterimol/B1: 2.9704	Sterimol/B2: 3.4022	Sterimol/B3: 5.11261
Sterimol/B4: 6.91215	Sterimol/L: 16.0487

Surface and Volume Properties
Accessible surface: 591.616	Positive charged surface: 367.368	Negative charged surface: 224.248	Volume: 328.875
Hydrophobic surface: 489.238	Hydrophilic surface: 102.378

Pharmacophoric Properties
Hydrogen bond donors: 0	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.