MMsINC Database Search


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MMsINC code: MMs02953702

Type: Neutral
Formula: C₁₉H₂₀N₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NCc2ccccc2O)cc1

InChI:

InChI=1/C19H20N4O3S/c1-13-11-14(2)22-19(21-13)23-27(25,26)17-9-7-16(8-10-17)20-12-15-5-3-4-6-18(15)24/h3-11,20,24H,12H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0263 kcal/mol

Physical Properties
Molecular Weight: 384.46 g/mol	logS: -4.38051	SlogP: 3.47834	Reactive groups: 0

Topological Properties
Globularity: 0.071087	Sterimol/B1: 2.21643	Sterimol/B2: 2.53543	Sterimol/B3: 5.35275
Sterimol/B4: 7.99338	Sterimol/L: 18.3932

Surface and Volume Properties
Accessible surface: 636.092	Positive charged surface: 364.636	Negative charged surface: 271.457	Volume: 350.375
Hydrophobic surface: 467.899	Hydrophilic surface: 168.193

Pharmacophoric Properties
Hydrogen bond donors: 3	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.