MMsINC Database Search


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MMsINC code: MMs02153104

Type: Neutral
Formula: C₁₉H₁₉N₃O₄S

SMILES:

s1c(C(=O)C)c(nc1CN1N=C(c2c(cccc2)C1=O)CC(OCC)=O)C

InChI:

InChI=1/C19H19N3O4S/c1-4-26-17(24)9-15-13-7-5-6-8-14(13)19(25)22(21-15)10-16-20-11(2)18(27-16)12(3)23/h5-8H,4,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5877 kcal/mol

Physical Properties
Molecular Weight: 385.444 g/mol	logS: -3.95069	SlogP: 3.23382	Reactive groups: 1

Topological Properties
Globularity: 0.0991233	Sterimol/B1: 2.51575	Sterimol/B2: 2.95688	Sterimol/B3: 4.74242
Sterimol/B4: 11.6488	Sterimol/L: 16.3887

Surface and Volume Properties
Accessible surface: 644.416	Positive charged surface: 408.374	Negative charged surface: 236.041	Volume: 348.125
Hydrophobic surface: 511.871	Hydrophilic surface: 132.545

Pharmacophoric Properties
Hydrogen bond donors: 0	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.