MMsINC Database Search


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MMsINC code: MMs02609127

Type: Neutral
Formula: C₁₂H₁₅N₃S

SMILES:

s1cccc1-c1cnc(nc1)N(CC)CC

InChI:

InChI=1/C12H15N3S/c1-3-15(4-2)12-13-8-10(9-14-12)11-6-5-7-16-11/h5-9H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3793 kcal/mol

Physical Properties
Molecular Weight: 233.339 g/mol	logS: -3.52024	SlogP: 3.0513	Reactive groups: 0

Topological Properties
Globularity: 0.0450189	Sterimol/B1: 2.23188	Sterimol/B2: 2.38474	Sterimol/B3: 3.69098
Sterimol/B4: 6.57524	Sterimol/L: 13.6826

Surface and Volume Properties
Accessible surface: 460.07	Positive charged surface: 304.387	Negative charged surface: 155.683	Volume: 232.875
Hydrophobic surface: 389.244	Hydrophilic surface: 70.826

Pharmacophoric Properties
Hydrogen bond donors: 0	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.