MMsINC Database Search


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MMsINC code: MMs00633704

Type: Neutral
Formula: C₁₆H₁₃N₅S₂

SMILES:

s1c2c(nc1CSc1nnc(n1C)-c1ccncc1)cccc2

InChI:

InChI=1/C16H13N5S2/c1-21-15(11-6-8-17-9-7-11)19-20-16(21)22-10-14-18-12-4-2-3-5-13(12)23-14/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0709 kcal/mol

Physical Properties
Molecular Weight: 339.447 g/mol	logS: -5.21288	SlogP: 4.4047	Reactive groups: 0

Topological Properties
Globularity: 0.0296317	Sterimol/B1: 2.10676	Sterimol/B2: 3.22182	Sterimol/B3: 4.46421
Sterimol/B4: 5.63219	Sterimol/L: 19.3519

Surface and Volume Properties
Accessible surface: 569.168	Positive charged surface: 339.815	Negative charged surface: 229.353	Volume: 301.875
Hydrophobic surface: 457.596	Hydrophilic surface: 111.572

Pharmacophoric Properties
Hydrogen bond donors: 0	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.