MMsINC Database Search


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MMsINC code: MMs00924350

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

S(Cc1nc(oc1C)-c1ccc(cc1)C)CC(=O)NCc1cccnc1

InChI:

InChI=1/C20H21N3O2S/c1-14-5-7-17(8-6-14)20-23-18(15(2)25-20)12-26-13-19(24)22-11-16-4-3-9-21-10-16/h3-10H,11-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4747 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -5.47307	SlogP: 4.43584	Reactive groups: 0

Topological Properties
Globularity: 0.020878	Sterimol/B1: 2.38499	Sterimol/B2: 3.21243	Sterimol/B3: 3.76157
Sterimol/B4: 8.11118	Sterimol/L: 23.0306

Surface and Volume Properties
Accessible surface: 690.767	Positive charged surface: 447.618	Negative charged surface: 243.149	Volume: 355.625
Hydrophobic surface: 562.813	Hydrophilic surface: 127.954

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.