MMsINC Database Search


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MMsINC code: MMs00753011

Type: Neutral
Formula: C₂₀H₂₀N₄O₂S

SMILES:

S(CC(=O)N1CCN(CC1)c1ccccc1)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C20H20N4O2S/c25-18(24-12-10-23(11-13-24)15-6-2-1-3-7-15)14-27-20-21-17-9-5-4-8-16(17)19(26)22-20/h1-9H,10-14H2,(H,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.602 kcal/mol

Physical Properties
Molecular Weight: 380.472 g/mol	logS: -5.17646	SlogP: 2.4995	Reactive groups: 0

Topological Properties
Globularity: 0.0330908	Sterimol/B1: 2.50808	Sterimol/B2: 3.41372	Sterimol/B3: 4.66547
Sterimol/B4: 7.13641	Sterimol/L: 18.5804

Surface and Volume Properties
Accessible surface: 636.521	Positive charged surface: 382.855	Negative charged surface: 253.666	Volume: 352.75
Hydrophobic surface: 472.695	Hydrophilic surface: 163.826

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.