MMsINC Database Search


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MMsINC code: MMs00754691

Type: Neutral
Formula: C₉H₉N₃S₂

SMILES:

s1c(nnc1N)CSc1ccccc1

InChI:

InChI=1/C9H9N3S2/c10-9-12-11-8(14-9)6-13-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9695 kcal/mol

Physical Properties
Molecular Weight: 223.324 g/mol	logS: -3.66509	SlogP: 2.679	Reactive groups: 0

Topological Properties
Globularity: 0.0246584	Sterimol/B1: 3.21227	Sterimol/B2: 3.23418	Sterimol/B3: 3.49101
Sterimol/B4: 4.26098	Sterimol/L: 14.9534

Surface and Volume Properties
Accessible surface: 426.688	Positive charged surface: 206.114	Negative charged surface: 220.574	Volume: 196.25
Hydrophobic surface: 262.114	Hydrophilic surface: 164.574

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.