MMsINC Database Search


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MMsINC code: MMs02064492

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C)c1cc2CCC(=O)N3CCc(c1)c23

InChI:

InChI=1/C19H20N2O3S/c1-13-2-4-14(5-3-13)12-20-25(23,24)17-10-15-6-7-18(22)21-9-8-16(11-17)19(15)21/h2-5,10-11,20H,6-9,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.663 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -3.81044	SlogP: 2.57516	Reactive groups: 0

Topological Properties
Globularity: 0.102164	Sterimol/B1: 2.66671	Sterimol/B2: 3.86546	Sterimol/B3: 5.32081
Sterimol/B4: 6.41755	Sterimol/L: 17.4946

Surface and Volume Properties
Accessible surface: 603.225	Positive charged surface: 363.751	Negative charged surface: 239.474	Volume: 327.75
Hydrophobic surface: 477.357	Hydrophilic surface: 125.868

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.