MMsINC Database Search


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MMsINC code: MMs00968658

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S

SMILES:

S(=O)(Cc1nc(oc1C)-c1cc(ccc1)C)CC(=O)NCc1cccnc1

InChI:

InChI=1/C20H21N3O3S/c1-14-5-3-7-17(9-14)20-23-18(15(2)26-20)12-27(25)13-19(24)22-11-16-6-4-8-21-10-16/h3-10H,11-13H2,1-2H3,(H,22,24)/t27-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.765 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -4.74184	SlogP: 3.45134	Reactive groups: 0

Topological Properties
Globularity: 0.0235201	Sterimol/B1: 2.60861	Sterimol/B2: 4.45115	Sterimol/B3: 5.07026
Sterimol/B4: 5.6632	Sterimol/L: 22.7095

Surface and Volume Properties
Accessible surface: 699.366	Positive charged surface: 459.21	Negative charged surface: 240.156	Volume: 360.75
Hydrophobic surface: 574.053	Hydrophilic surface: 125.313

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.