MMsINC Database Search


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MMsINC code: MMs00176489

Type: Neutral
Formula: C₂₀H₁₇N₅OS₂

SMILES:

s1c(-c2nc(sc2)Nc2ncc(cc2)C)c(nc1NC(=O)c1ccccc1)C

InChI:

InChI=1/C20H17N5OS2/c1-12-8-9-16(21-10-12)24-19-23-15(11-27-19)17-13(2)22-20(28-17)25-18(26)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,21,23,24)(H,22,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8836 kcal/mol

Physical Properties
Molecular Weight: 407.522 g/mol	logS: -5.80889	SlogP: 5.27434	Reactive groups: 0

Topological Properties
Globularity: 0.00207072	Sterimol/B1: 2.28707	Sterimol/B2: 2.51302	Sterimol/B3: 3.34565
Sterimol/B4: 5.26259	Sterimol/L: 23.4708

Surface and Volume Properties
Accessible surface: 686.312	Positive charged surface: 390.005	Negative charged surface: 296.307	Volume: 366.75
Hydrophobic surface: 571.579	Hydrophilic surface: 114.733

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.