MMsINC Database Search


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MMsINC code: MMs00709043

Type: Neutral
Formula: C₁₈H₁₂N₆O₂S

SMILES:

S1c2n(N=C1c1cc3OCOc3cc1)c(nn2)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C18H12N6O2S/c1-2-4-13-12(3-1)19-9-23(13)8-16-20-21-18-24(16)22-17(27-18)11-5-6-14-15(7-11)26-10-25-14/h1-7,9H,8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2991 kcal/mol

Physical Properties
Molecular Weight: 376.4 g/mol	logS: -5.28409	SlogP: 2.9868	Reactive groups: 0

Topological Properties
Globularity: 0.0576319	Sterimol/B1: 2.48715	Sterimol/B2: 2.81005	Sterimol/B3: 4.09639
Sterimol/B4: 9.04643	Sterimol/L: 16.4831

Surface and Volume Properties
Accessible surface: 578.925	Positive charged surface: 321.842	Negative charged surface: 257.083	Volume: 323.625
Hydrophobic surface: 405.833	Hydrophilic surface: 173.092

Pharmacophoric Properties
Hydrogen bond donors: 0	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.