MMsINC Database Search


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MMsINC code: MMs02719370

Type: Neutral
Formula: C₂₂H₃₀N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cc(cc(c1)C)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H30N2O2S/c1-17-14-18(2)16-20(15-17)23-10-12-24(13-11-23)27(25,26)21-8-6-19(7-9-21)22(3,4)5/h6-9,14-16H,10-13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.722 kcal/mol

Physical Properties
Molecular Weight: 386.56 g/mol	logS: -6.13645	SlogP: 4.11184	Reactive groups: 0

Topological Properties
Globularity: 0.0485468	Sterimol/B1: 2.23831	Sterimol/B2: 3.37897	Sterimol/B3: 5.25225
Sterimol/B4: 7.19071	Sterimol/L: 19.3169

Surface and Volume Properties
Accessible surface: 672.417	Positive charged surface: 433.146	Negative charged surface: 239.271	Volume: 388.25
Hydrophobic surface: 558.438	Hydrophilic surface: 113.979

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.