MMsINC Database Search


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MMsINC code: MMs01569471

Type: Neutral
Formula: C₂₃H₃₀N₂O₃S

SMILES:

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

InChI:

InChI=1/C23H30N2O3S/c1-22(2,3)16-23(4,5)24-21(26)18-10-8-11-19(15-18)29(27,28)25-14-13-17-9-6-7-12-20(17)25/h6-12,15H,13-14,16H2,1-5H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.318 kcal/mol

Physical Properties
Molecular Weight: 414.57 g/mol	logS: -6.18136	SlogP: 4.38257	Reactive groups: 0

Topological Properties
Globularity: 0.11588	Sterimol/B1: 2.52041	Sterimol/B2: 4.2142	Sterimol/B3: 4.68738
Sterimol/B4: 6.54333	Sterimol/L: 17.0576

Surface and Volume Properties
Accessible surface: 660.538	Positive charged surface: 392.241	Negative charged surface: 268.297	Volume: 400.875
Hydrophobic surface: 512.123	Hydrophilic surface: 148.415

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.