MMsINC Database Search


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MMsINC code: MMs02682640

Type: Neutral
Formula: C₁₆H₁₆N₄O₂S

SMILES:

S=C1N=C(NCc2cccnc2)c2cc(OC)c(OC)cc2N1

InChI:

InChI=1/C16H16N4O2S/c1-21-13-6-11-12(7-14(13)22-2)19-16(23)20-15(11)18-9-10-4-3-5-17-8-10/h3-8H,9H2,1-2H3,(H2,18,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9887 kcal/mol

Physical Properties
Molecular Weight: 328.396 g/mol	logS: -3.87815	SlogP: 2.612	Reactive groups: 0

Topological Properties
Globularity: 0.0436085	Sterimol/B1: 2.56292	Sterimol/B2: 3.58607	Sterimol/B3: 3.65129
Sterimol/B4: 10.869	Sterimol/L: 16.4884

Surface and Volume Properties
Accessible surface: 580.907	Positive charged surface: 408.268	Negative charged surface: 172.639	Volume: 300.875
Hydrophobic surface: 419.745	Hydrophilic surface: 161.162

Pharmacophoric Properties
Hydrogen bond donors: 2	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.