MMsINC Database Search


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MMsINC code: MMs01465089

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C19H24N2O3S/c1-5-21(6-2)25(23,24)17-11-9-16(10-12-17)19(22)20-18-13-14(3)7-8-15(18)4/h7-13H,5-6H2,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8238 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -4.55724	SlogP: 3.58624	Reactive groups: 0

Topological Properties
Globularity: 0.0590305	Sterimol/B1: 2.25194	Sterimol/B2: 3.6463	Sterimol/B3: 5.75338
Sterimol/B4: 6.20775	Sterimol/L: 17.9751

Surface and Volume Properties
Accessible surface: 621.138	Positive charged surface: 365.712	Negative charged surface: 255.426	Volume: 346.625
Hydrophobic surface: 498.963	Hydrophilic surface: 122.175

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.