MMsINC Database Search


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MMsINC code: MMs01003584

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc2CC(N(c2cc1)C(=O)CC)C

InChI:

InChI=1/C19H22N2O3S/c1-3-19(22)21-14(2)11-16-12-17(9-10-18(16)21)25(23,24)20-13-15-7-5-4-6-8-15/h4-10,12,14,20H,3,11,13H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6862 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -3.80707	SlogP: 3.11907	Reactive groups: 0

Topological Properties
Globularity: 0.0971759	Sterimol/B1: 2.45301	Sterimol/B2: 3.70104	Sterimol/B3: 5.61597
Sterimol/B4: 7.7362	Sterimol/L: 17.159

Surface and Volume Properties
Accessible surface: 612.253	Positive charged surface: 365.086	Negative charged surface: 247.167	Volume: 337.125
Hydrophobic surface: 461.111	Hydrophilic surface: 151.142

Pharmacophoric Properties
Hydrogen bond donors: 1	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.