MMsINC Database Search


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MMsINC code: MMs01957308

Type: Neutral
Formula: C₂₀H₂₁N₅O₂S

SMILES:

S(=O)(=O)(\N=C(/Nc1ccccc1)\Nc1nc(cc(n1)C)C)c1ccc(cc1)C

InChI:

InChI=1/C20H21N5O2S/c1-14-9-11-18(12-10-14)28(26,27)25-20(23-17-7-5-4-6-8-17)24-19-21-15(2)13-16(3)22-19/h4-13H,1-3H3,(H2,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8987 kcal/mol

Physical Properties
Molecular Weight: 395.487 g/mol	logS: -5.99907	SlogP: 3.67076	Reactive groups: 0

Topological Properties
Globularity: 0.055683	Sterimol/B1: 3.58	Sterimol/B2: 3.69931	Sterimol/B3: 4.28555
Sterimol/B4: 8.37216	Sterimol/L: 17.4871

Surface and Volume Properties
Accessible surface: 654.427	Positive charged surface: 381.162	Negative charged surface: 273.265	Volume: 366.125
Hydrophobic surface: 559.345	Hydrophilic surface: 95.082

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.