MMsINC Database Search


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MMsINC code: MMs00722891

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

S(CC(=O)NCCc1ccccc1)C=1NC(=O)CC(N=1)c1ccccc1

InChI:

InChI=1/C20H21N3O2S/c24-18-13-17(16-9-5-2-6-10-16)22-20(23-18)26-14-19(25)21-12-11-15-7-3-1-4-8-15/h1-10,17H,11-14H2,(H,21,25)(H,22,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8697 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -5.09363	SlogP: 2.79117	Reactive groups: 0

Topological Properties
Globularity: 0.0411278	Sterimol/B1: 3.53622	Sterimol/B2: 3.79802	Sterimol/B3: 5.68857
Sterimol/B4: 5.93684	Sterimol/L: 18.8606

Surface and Volume Properties
Accessible surface: 660.935	Positive charged surface: 385.263	Negative charged surface: 275.672	Volume: 354
Hydrophobic surface: 489.861	Hydrophilic surface: 171.074

Pharmacophoric Properties
Hydrogen bond donors: 2	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.