MMsINC Database Search


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MMsINC code: MMs00889414

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

S(CCC(NC(=O)c1ccccc1)c1nc(on1)-c1ccc(cc1)C)C

InChI:

InChI=1/C20H21N3O2S/c1-14-8-10-16(11-9-14)20-22-18(23-25-20)17(12-13-26-2)21-19(24)15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3,(H,21,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3817 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -6.76533	SlogP: 4.36472	Reactive groups: 0

Topological Properties
Globularity: 0.0497025	Sterimol/B1: 3.013	Sterimol/B2: 4.08811	Sterimol/B3: 5.51006
Sterimol/B4: 7.09771	Sterimol/L: 18.5568

Surface and Volume Properties
Accessible surface: 673.502	Positive charged surface: 367.484	Negative charged surface: 306.017	Volume: 352.25
Hydrophobic surface: 562.253	Hydrophilic surface: 111.249

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