MMsINC Database Search


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MMsINC code: MMs01888530

Type: Neutral
Formula: C₂₀H₂₁N₅O₂S

SMILES:

S(=O)(=O)(\N=C(\Nc1ccc(cc1)C)/Nc1nc(cc(n1)C)C)c1ccccc1

InChI:

InChI=1/C20H21N5O2S/c1-14-9-11-17(12-10-14)23-20(24-19-21-15(2)13-16(3)22-19)25-28(26,27)18-7-5-4-6-8-18/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)=50.6302 kcal/mol

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

Topological Properties
Globularity: 0.057552	Sterimol/B1: 3.45661	Sterimol/B2: 3.80435	Sterimol/B3: 4.08831
Sterimol/B4: 8.34996	Sterimol/L: 17.3773

Surface and Volume Properties
Accessible surface: 654.991	Positive charged surface: 382.383	Negative charged surface: 272.608	Volume: 366.5
Hydrophobic surface: 558.231	Hydrophilic surface: 96.76

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.