MMsINC Database Search


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MMsINC code: MMs02032535

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc2CC(=O)N3CCCc(c1)c23)c1cc(ccc1C)C

InChI:

InChI=1/C19H20N2O3S/c1-12-5-6-13(2)17(8-12)25(23,24)20-16-9-14-4-3-7-21-18(22)11-15(10-16)19(14)21/h5-6,8-10,20H,3-4,7,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4219 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -4.34672	SlogP: 2.93948	Reactive groups: 0

Topological Properties
Globularity: 0.242384	Sterimol/B1: 2.01366	Sterimol/B2: 3.17836	Sterimol/B3: 5.8487
Sterimol/B4: 7.70733	Sterimol/L: 12.6825

Surface and Volume Properties
Accessible surface: 575.772	Positive charged surface: 362.297	Negative charged surface: 213.476	Volume: 325.375
Hydrophobic surface: 455.43	Hydrophilic surface: 120.342

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.