MMsINC Database Search


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MMsINC code: MMs03006941

Type: Neutral
Formula: C₂₃H₃₃NO₂S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1c(cc(cc1C(C)C)C(C)C)C(C)C

InChI:

InChI=1/C23H33NO2S/c1-8-24(20-12-10-9-11-13-20)27(25,26)23-21(17(4)5)14-19(16(2)3)15-22(23)18(6)7/h9-18H,8H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=198.124 kcal/mol

Physical Properties
Molecular Weight: 387.588 g/mol	logS: -7.33569	SlogP: 6.272	Reactive groups: 0

Topological Properties
Globularity: 0.180434	Sterimol/B1: 2.40219	Sterimol/B2: 4.13847	Sterimol/B3: 6.31888
Sterimol/B4: 7.25828	Sterimol/L: 16.0096

Surface and Volume Properties
Accessible surface: 616.439	Positive charged surface: 392.444	Negative charged surface: 223.995	Volume: 396.125
Hydrophobic surface: 466.791	Hydrophilic surface: 149.648

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.