MMsINC Database Search


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MMsINC code: MMs01174449

Type: Neutral
Formula: C₁₇H₂₃N₃O₂S

SMILES:

s1c2n(CC)c(cc2cc1)C(=O)N1CC(N(CC1)C(=O)CC)C

InChI:

InChI=1/C17H23N3O2S/c1-4-15(21)20-8-7-18(11-12(20)3)16(22)14-10-13-6-9-23-17(13)19(14)5-2/h6,9-10,12H,4-5,7-8,11H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.081 kcal/mol

Physical Properties
Molecular Weight: 333.456 g/mol	logS: -3.25907	SlogP: 3.072	Reactive groups: 0

Topological Properties
Globularity: 0.103123	Sterimol/B1: 3.06737	Sterimol/B2: 3.2963	Sterimol/B3: 4.47759
Sterimol/B4: 6.65429	Sterimol/L: 15.4383

Surface and Volume Properties
Accessible surface: 566.907	Positive charged surface: 363.817	Negative charged surface: 197.685	Volume: 321.625
Hydrophobic surface: 459.327	Hydrophilic surface: 107.58

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.