MMsINC Database Search


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MMsINC code: MMs01048819

Type: Neutral
Formula: C₂₂H₃₃N₃O₂S

SMILES:

S(CC(=O)N(C(C)C)C(C)C)c1c2c(n(c1)CC(=O)N(CC)CC)cccc2

InChI:

InChI=1/C22H33N3O2S/c1-7-23(8-2)21(26)14-24-13-20(18-11-9-10-12-19(18)24)28-15-22(27)25(16(3)4)17(5)6/h9-13,16-17H,7-8,14-15H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5028 kcal/mol

Physical Properties
Molecular Weight: 403.591 g/mol	logS: -4.68661	SlogP: 4.5136	Reactive groups: 0

Topological Properties
Globularity: 0.0730449	Sterimol/B1: 2.23142	Sterimol/B2: 2.43796	Sterimol/B3: 5.54641
Sterimol/B4: 10.9813	Sterimol/L: 17.766

Surface and Volume Properties
Accessible surface: 718.12	Positive charged surface: 458.459	Negative charged surface: 253.761	Volume: 415.875
Hydrophobic surface: 528.11	Hydrophilic surface: 190.01

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.