MMsINC Database Search


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MMsINC code: MMs01887675

Type: Neutral
Formula: C₁₉H₁₅N₅O₃S

SMILES:

S1C=2N(N=C1c1cccnc1)C(=N)\C(=C/c1cc(OCC)c(O)cc1)\C(=O)N=2

InChI:

InChI=1/C19H15N5O3S/c1-2-27-15-9-11(5-6-14(15)25)8-13-16(20)24-19(22-17(13)26)28-18(23-24)12-4-3-7-21-10-12/h3-10,20,25H,2H2,1H3/b13-8+,20-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.114 kcal/mol

Physical Properties
Molecular Weight: 393.427 g/mol	logS: -4.87979	SlogP: 2.85337	Reactive groups: 0

Topological Properties
Globularity: 0.0180438	Sterimol/B1: 2.66421	Sterimol/B2: 3.37655	Sterimol/B3: 4.53467
Sterimol/B4: 6.83983	Sterimol/L: 19.7372

Surface and Volume Properties
Accessible surface: 637.323	Positive charged surface: 388.304	Negative charged surface: 249.02	Volume: 346.25
Hydrophobic surface: 374.503	Hydrophilic surface: 262.82

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.