MMsINC Database Search


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MMsINC code: MMs01387509

Type: Neutral
Formula: C₁₉H₂₀N₈S₂

SMILES:

s1cccc1-c1nnc(SCc2nc(nc(n2)N)Nc2ccccc2C)n1CC

InChI:

InChI=1/C19H20N8S2/c1-3-27-16(14-9-6-10-28-14)25-26-19(27)29-11-15-22-17(20)24-18(23-15)21-13-8-5-4-7-12(13)2/h4-10H,3,11H2,1-2H3,(H3,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8272 kcal/mol

Physical Properties
Molecular Weight: 424.557 g/mol	logS: -7.50614	SlogP: 4.67082	Reactive groups: 0

Topological Properties
Globularity: 0.0477123	Sterimol/B1: 2.49521	Sterimol/B2: 3.23149	Sterimol/B3: 5.31975
Sterimol/B4: 6.95942	Sterimol/L: 21.6823

Surface and Volume Properties
Accessible surface: 698.643	Positive charged surface: 412.534	Negative charged surface: 286.109	Volume: 384.875
Hydrophobic surface: 475.824	Hydrophilic surface: 222.819

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.