MMsINC Database Search


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MMsINC code: MMs02151808

Type: Neutral
Formula: C₂₀H₁₉N₅O₃S

SMILES:

s1c2nc(cc(c2c(N)c1C(=O)NN1CC(=O)N(CC1=O)c1ccccc1)C)C

InChI:

InChI=1/C20H19N5O3S/c1-11-8-12(2)22-20-16(11)17(21)18(29-20)19(28)23-25-10-14(26)24(9-15(25)27)13-6-4-3-5-7-13/h3-8H,9-10,21H2,1-2H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.658 kcal/mol

Physical Properties
Molecular Weight: 409.47 g/mol	logS: -5.41669	SlogP: 2.01554	Reactive groups: 0

Topological Properties
Globularity: 0.0206653	Sterimol/B1: 1.969	Sterimol/B2: 3.63526	Sterimol/B3: 3.78803
Sterimol/B4: 7.00465	Sterimol/L: 21.2736

Surface and Volume Properties
Accessible surface: 666.339	Positive charged surface: 383.661	Negative charged surface: 277.157	Volume: 362.75
Hydrophobic surface: 496.232	Hydrophilic surface: 170.107

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.