MMsINC Database Search


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MMsINC code: MMs02438871

Type: Neutral
Formula: C₉H₁₁N₃S₂

SMILES:

S(C(NC(=S)Nc1ccccc1)=N)C

InChI:

InChI=1/C9H11N3S2/c1-14-8(10)12-9(13)11-7-5-3-2-4-6-7/h2-6H,1H3,(H3,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3028 kcal/mol

Physical Properties
Molecular Weight: 225.34 g/mol	logS: -4.29906	SlogP: 2.27077	Reactive groups: 0

Topological Properties
Globularity: 0.0272518	Sterimol/B1: 2.16393	Sterimol/B2: 2.59958	Sterimol/B3: 3.28903
Sterimol/B4: 5.09343	Sterimol/L: 14.8157

Surface and Volume Properties
Accessible surface: 424.453	Positive charged surface: 223.689	Negative charged surface: 200.763	Volume: 205.375
Hydrophobic surface: 259.654	Hydrophilic surface: 164.799

Pharmacophoric Properties
Hydrogen bond donors: 3	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.