MMsINC Database Search


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MMsINC code: MMs02910667

Type: Neutral
Formula: C₂₁H₂₈N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cccc(C)c1C)c1ccc(C)c(C)c1C

InChI:

InChI=1/C21H28N2O2S/c1-15-7-6-8-20(18(15)4)22-11-13-23(14-12-22)26(24,25)21-10-9-16(2)17(3)19(21)5/h6-10H,11-14H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.935 kcal/mol

Physical Properties
Molecular Weight: 372.533 g/mol	logS: -4.91173	SlogP: 3.7396	Reactive groups: 0

Topological Properties
Globularity: 0.12919	Sterimol/B1: 3.87062	Sterimol/B2: 3.99517	Sterimol/B3: 4.45808
Sterimol/B4: 6.62125	Sterimol/L: 15.9422

Surface and Volume Properties
Accessible surface: 599.427	Positive charged surface: 368.88	Negative charged surface: 230.547	Volume: 365.625
Hydrophobic surface: 536.543	Hydrophilic surface: 62.884

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.