MMsINC Database Search


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MMsINC code: MMs03431901

Type: Neutral
Formula: C₁₈H₂₁N₅O₃S

SMILES:

S(Cc1cnc2nc(nc(N)c2c1C)N)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C18H21N5O3S/c1-9-10(7-21-17-14(9)16(19)22-18(20)23-17)8-27-11-5-12(24-2)15(26-4)13(6-11)25-3/h5-7H,8H2,1-4H3,(H4,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.888 kcal/mol

Physical Properties
Molecular Weight: 387.464 g/mol	logS: -5.88246	SlogP: 3.08212	Reactive groups: 0

Topological Properties
Globularity: 0.0757036	Sterimol/B1: 2.54952	Sterimol/B2: 5.66593	Sterimol/B3: 5.8843
Sterimol/B4: 6.06909	Sterimol/L: 19.343

Surface and Volume Properties
Accessible surface: 639.6	Positive charged surface: 490.665	Negative charged surface: 142.683	Volume: 349.875
Hydrophobic surface: 395.021	Hydrophilic surface: 244.579

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.