MMsINC Database Search


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MMsINC code: MMs02374975

Type: Neutral
Formula: C₈H₁₁N₃S₂

SMILES:

S(C(=S)N\N=C/c1n(ccc1)C)C

InChI:

InChI=1/C8H11N3S2/c1-11-5-3-4-7(11)6-9-10-8(12)13-2/h3-6H,1-2H3,(H,10,12)/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3799 kcal/mol

Physical Properties
Molecular Weight: 213.329 g/mol	logS: -2.36163	SlogP: 1.9557	Reactive groups: 0

Topological Properties
Globularity: 0.0211857	Sterimol/B1: 2.51344	Sterimol/B2: 2.66031	Sterimol/B3: 3.14115
Sterimol/B4: 5.82699	Sterimol/L: 13.5601

Surface and Volume Properties
Accessible surface: 420.202	Positive charged surface: 225.603	Negative charged surface: 194.599	Volume: 197.25
Hydrophobic surface: 248.926	Hydrophilic surface: 171.276

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.