MMsINC Database Search


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MMsINC code: MMs01853965

Type: Neutral
Formula: C₂₀H₂₃N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)N1CCCCC1C)C)-c1cc(ccc1)C

InChI:

InChI=1/C20H23N3OS/c1-13-7-6-9-16(11-13)23-20-17(15(3)21-23)12-18(25-20)19(24)22-10-5-4-8-14(22)2/h6-7,9,11-12,14H,4-5,8,10H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.785 kcal/mol

Physical Properties
Molecular Weight: 353.49 g/mol	logS: -5.86545	SlogP: 4.71844	Reactive groups: 0

Topological Properties
Globularity: 0.0445717	Sterimol/B1: 2.55826	Sterimol/B2: 3.8793	Sterimol/B3: 4.47362
Sterimol/B4: 7.59238	Sterimol/L: 17.0341

Surface and Volume Properties
Accessible surface: 618.419	Positive charged surface: 382.76	Negative charged surface: 228.88	Volume: 345.25
Hydrophobic surface: 567.946	Hydrophilic surface: 50.473

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.