MMsINC Database Search


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MMsINC code: MMs00961130

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

s1c-2c(cc1C(=O)NCc1ncccc1)C(=O)N(c1c-2cccc1)CC

InChI:

InChI=1/C20H17N3O2S/c1-2-23-16-9-4-3-8-14(16)18-15(20(23)25)11-17(26-18)19(24)22-12-13-7-5-6-10-21-13/h3-11H,2,12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0678 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -4.94125	SlogP: 3.9866	Reactive groups: 0

Topological Properties
Globularity: 0.030734	Sterimol/B1: 2.94748	Sterimol/B2: 3.39846	Sterimol/B3: 4.44081
Sterimol/B4: 7.34527	Sterimol/L: 18.023

Surface and Volume Properties
Accessible surface: 614.394	Positive charged surface: 353.2	Negative charged surface: 261.194	Volume: 336
Hydrophobic surface: 495.441	Hydrophilic surface: 118.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.