MMsINC Database Search


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MMsINC code: MMs01048976

Type: Neutral
Formula: C₂₂H₂₉N₃O₂S

SMILES:

S(CC(=O)N1CCCC1)c1c2c(n(c1)CC(=O)N1CCC(CC1)C)cccc2

InChI:

InChI=1/C22H29N3O2S/c1-17-8-12-24(13-9-17)21(26)15-25-14-20(18-6-2-3-7-19(18)25)28-16-22(27)23-10-4-5-11-23/h2-3,6-7,14,17H,4-5,8-13,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3852 kcal/mol

Physical Properties
Molecular Weight: 399.559 g/mol	logS: -4.5451	SlogP: 3.8807	Reactive groups: 0

Topological Properties
Globularity: 0.0389615	Sterimol/B1: 3.34062	Sterimol/B2: 3.49699	Sterimol/B3: 3.88038
Sterimol/B4: 9.89617	Sterimol/L: 19.2689

Surface and Volume Properties
Accessible surface: 708.745	Positive charged surface: 496.128	Negative charged surface: 206.309	Volume: 397.75
Hydrophobic surface: 588.938	Hydrophilic surface: 119.807

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.