MMsINC Database Search


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MMsINC code: MMs02010393

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

S(CC(=O)N)c1c2c(n(c1)CCNC(=O)c1ccc(cc1)C)cccc2

InChI:

InChI=1/C20H21N3O2S/c1-14-6-8-15(9-7-14)20(25)22-10-11-23-12-18(26-13-19(21)24)16-4-2-3-5-17(16)23/h2-9,12H,10-11,13H2,1H3,(H2,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5907 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -5.28314	SlogP: 3.22352	Reactive groups: 0

Topological Properties
Globularity: 0.0404719	Sterimol/B1: 3.14632	Sterimol/B2: 4.56748	Sterimol/B3: 5.54373
Sterimol/B4: 7.68606	Sterimol/L: 19.4429

Surface and Volume Properties
Accessible surface: 662.149	Positive charged surface: 386.293	Negative charged surface: 270.459	Volume: 353.125
Hydrophobic surface: 468.482	Hydrophilic surface: 193.667

Pharmacophoric Properties
Hydrogen bond donors: 2	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.