MMsINC Database Search


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MMsINC code: MMs00187564

Type: Neutral
Formula: C₂₂H₃₀N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccc(cc1)C(=O)NC(C(C)C)C(C)C)C

InChI:

InChI=1/C22H30N2O3S/c1-16(2)21(17(3)4)23-22(25)19-11-13-20(14-12-19)24(28(5,26)27)15-18-9-7-6-8-10-18/h6-14,16-17,21H,15H2,1-5H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9492 kcal/mol

Physical Properties
Molecular Weight: 402.559 g/mol	logS: -4.67397	SlogP: 4.3296	Reactive groups: 0

Topological Properties
Globularity: 0.0766557	Sterimol/B1: 2.49288	Sterimol/B2: 3.1697	Sterimol/B3: 5.3777
Sterimol/B4: 7.15365	Sterimol/L: 17.5239

Surface and Volume Properties
Accessible surface: 665.078	Positive charged surface: 387.826	Negative charged surface: 277.252	Volume: 399.375
Hydrophobic surface: 500.442	Hydrophilic surface: 164.636

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.