MMsINC Database Search


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MMsINC code: MMs02684249

Type: Neutral
Formula: C₁₂H₁₃N₃S₂

SMILES:

s1c(C)c(nc1NC(=S)Nc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8008 kcal/mol

Physical Properties
Molecular Weight: 263.389 g/mol	logS: -4.56684	SlogP: 3.56884	Reactive groups: 0

Topological Properties
Globularity: 0.0272443	Sterimol/B1: 2.08189	Sterimol/B2: 2.4793	Sterimol/B3: 3.24265
Sterimol/B4: 6.08235	Sterimol/L: 15.1481

Surface and Volume Properties
Accessible surface: 480.61	Positive charged surface: 268.172	Negative charged surface: 212.438	Volume: 244.375
Hydrophobic surface: 381.469	Hydrophilic surface: 99.141

Pharmacophoric Properties
Hydrogen bond donors: 2	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.