MMsINC Database Search


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MMsINC code: MMs01412661

Type: Neutral
Formula: C₂₀H₂₀N₆O₂S₂

SMILES:

s1cc(nc1-c1cc(OC)c(OCC)cc1)CSc1nnc(n1N)-c1cccnc1

InChI:

InChI=1/C20H20N6O2S2/c1-3-28-16-7-6-13(9-17(16)27-2)19-23-15(11-29-19)12-30-20-25-24-18(26(20)21)14-5-4-8-22-10-14/h4-11H,3,12,21H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.362 kcal/mol

Physical Properties
Molecular Weight: 440.552 g/mol	logS: -6.91805	SlogP: 4.1434	Reactive groups: 0

Topological Properties
Globularity: 0.0278599	Sterimol/B1: 2.56376	Sterimol/B2: 3.71442	Sterimol/B3: 3.79857
Sterimol/B4: 8.9402	Sterimol/L: 22.6457

Surface and Volume Properties
Accessible surface: 735.195	Positive charged surface: 468.106	Negative charged surface: 267.088	Volume: 395.5
Hydrophobic surface: 536.956	Hydrophilic surface: 198.239

Pharmacophoric Properties
Hydrogen bond donors: 1	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.