MMsINC Database Search


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MMsINC code: MMs00654728

Type: Neutral
Formula: C₂₀H₁₉N₃O₃S

SMILES:

s1c(C)c(C)c(C(=O)Nc2ccccc2OC)c1NC(=O)c1cccnc1

InChI:

InChI=1/C20H19N3O3S/c1-12-13(2)27-20(23-18(24)14-7-6-10-21-11-14)17(12)19(25)22-15-8-4-5-9-16(15)26-3/h4-11H,1-3H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.769 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -4.55597	SlogP: 4.27314	Reactive groups: 0

Topological Properties
Globularity: 0.100242	Sterimol/B1: 3.25657	Sterimol/B2: 4.0301	Sterimol/B3: 5.29878
Sterimol/B4: 8.98602	Sterimol/L: 16.0693

Surface and Volume Properties
Accessible surface: 642.265	Positive charged surface: 407.493	Negative charged surface: 234.772	Volume: 354.125
Hydrophobic surface: 556.832	Hydrophilic surface: 85.433

Pharmacophoric Properties
Hydrogen bond donors: 2	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.