MMsINC Database Search


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MMsINC code: MMs00302480

Type: Neutral
Formula: C₂₀H₁₉N₅OS₂

SMILES:

s1c(C)c(nc1NC(=O)CSc1nc2cccnc2n1Cc1ccccc1)C

InChI:

InChI=1/C20H19N5OS2/c1-13-14(2)28-19(22-13)24-17(26)12-27-20-23-16-9-6-10-21-18(16)25(20)11-15-7-4-3-5-8-15/h3-10H,11-12H2,1-2H3,(H,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.176 kcal/mol

Physical Properties
Molecular Weight: 409.538 g/mol	logS: -7.16313	SlogP: 4.55014	Reactive groups: 0

Topological Properties
Globularity: 0.0334464	Sterimol/B1: 2.91679	Sterimol/B2: 4.3075	Sterimol/B3: 4.53391
Sterimol/B4: 7.4892	Sterimol/L: 19.0077

Surface and Volume Properties
Accessible surface: 688.998	Positive charged surface: 422.627	Negative charged surface: 266.371	Volume: 376.875
Hydrophobic surface: 568.688	Hydrophilic surface: 120.31

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.