MMsINC Database Search


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MMsINC code: MMs02157627

Type: Neutral
Formula: C₂₂H₃₁NO₂S

SMILES:

S(=O)(=O)(Nc1c(cccc1C)C(C)(C)C)c1c(C)c(C)c(C)c(C)c1C

InChI:

InChI=1/C22H31NO2S/c1-13-11-10-12-19(22(7,8)9)20(13)23-26(24,25)21-17(5)15(3)14(2)16(4)18(21)6/h10-12,23H,1-9H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.476 kcal/mol

Physical Properties
Molecular Weight: 373.561 g/mol	logS: -6.65602	SlogP: 5.63542	Reactive groups: 0

Topological Properties
Globularity: 0.426593	Sterimol/B1: 2.67215	Sterimol/B2: 4.14596	Sterimol/B3: 6.31575
Sterimol/B4: 7.20955	Sterimol/L: 12.6551

Surface and Volume Properties
Accessible surface: 550.486	Positive charged surface: 333.282	Negative charged surface: 217.204	Volume: 368.75
Hydrophobic surface: 472.402	Hydrophilic surface: 78.084

Pharmacophoric Properties
Hydrogen bond donors: 1	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.