MMsINC Database Search


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MMsINC code: MMs03107700

Type: Neutral
Formula: C₂₁H₂₀N₆O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1nc(NCc2ncc(nc2)C)c2c(n1)cccc2)C

InChI:

InChI=1/C21H20N6O2S/c1-14-11-23-17(12-22-14)13-24-21-18-8-3-4-9-19(18)25-20(26-21)15-6-5-7-16(10-15)27-30(2,28)29/h3-12,27H,13H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4818 kcal/mol

Physical Properties
Molecular Weight: 420.497 g/mol	logS: -4.48371	SlogP: 3.64522	Reactive groups: 0

Topological Properties
Globularity: 0.0368365	Sterimol/B1: 3.39482	Sterimol/B2: 3.54919	Sterimol/B3: 3.71088
Sterimol/B4: 9.44377	Sterimol/L: 20.3627

Surface and Volume Properties
Accessible surface: 697.138	Positive charged surface: 423.867	Negative charged surface: 263.157	Volume: 379.75
Hydrophobic surface: 537.94	Hydrophilic surface: 159.198

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.