MMsINC Database Search


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MMsINC code: MMs01479752

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)NC(CC)CC

InChI:

InChI=1/C20H24N2O3S/c1-3-17(4-2)21-20(23)16-9-7-10-18(14-16)26(24,25)22-13-12-15-8-5-6-11-19(15)22/h5-11,14,17H,3-4,12-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7401 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.51026	SlogP: 3.35637	Reactive groups: 0

Topological Properties
Globularity: 0.122694	Sterimol/B1: 2.38426	Sterimol/B2: 2.59392	Sterimol/B3: 6.18377
Sterimol/B4: 6.84748	Sterimol/L: 16.8263

Surface and Volume Properties
Accessible surface: 630.101	Positive charged surface: 380.96	Negative charged surface: 249.14	Volume: 355
Hydrophobic surface: 512.591	Hydrophilic surface: 117.51

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.