MMsINC Database Search


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MMsINC code: MMs02312224

Type: Neutral
Formula: C₁₂H₁₃N₃S₂

SMILES:

S(C)c1nc(nc(SC)c1-c1ccccc1)N

InChI:

InChI=1/C12H13N3S2/c1-16-10-9(8-6-4-3-5-7-8)11(17-2)15-12(13)14-10/h3-7H,1-2H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.89022 kcal/mol

Physical Properties
Molecular Weight: 263.389 g/mol	logS: -5.70206	SlogP: 3.1696	Reactive groups: 0

Topological Properties
Globularity: 0.102957	Sterimol/B1: 2.51226	Sterimol/B2: 3.10407	Sterimol/B3: 3.62668
Sterimol/B4: 10.2559	Sterimol/L: 12.8364

Surface and Volume Properties
Accessible surface: 477.495	Positive charged surface: 289.515	Negative charged surface: 186.293	Volume: 244.25
Hydrophobic surface: 325.032	Hydrophilic surface: 152.463

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.