MMsINC Database Search


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MMsINC code: MMs01250876

Type: Neutral
Formula: C₂₀H₂₀N₄O₃S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(CCOC)c1N)cccc3)c1ccc(cc1)C

InChI:

InChI=1/C20H20N4O3S/c1-13-7-9-14(10-8-13)28(25,26)18-17-20(24(19(18)21)11-12-27-2)23-16-6-4-3-5-15(16)22-17/h3-10H,11-12,21H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.379 kcal/mol

Physical Properties
Molecular Weight: 396.471 g/mol	logS: -5.15966	SlogP: 3.22072	Reactive groups: 0

Topological Properties
Globularity: 0.0890353	Sterimol/B1: 2.21017	Sterimol/B2: 4.5539	Sterimol/B3: 6.19648
Sterimol/B4: 8.54178	Sterimol/L: 16.864

Surface and Volume Properties
Accessible surface: 658.225	Positive charged surface: 410.969	Negative charged surface: 247.256	Volume: 360.625
Hydrophobic surface: 530.1	Hydrophilic surface: 128.125

Pharmacophoric Properties
Hydrogen bond donors: 1	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.