MMsINC Database Search


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MMsINC code: MMs00635661

Type: Neutral
Formula: C₁₅H₁₇N₃S

SMILES:

S=C(Nc1ccc(N(C)C)cc1)Nc1ccccc1

InChI:

InChI=1/C15H17N3S/c1-18(2)14-10-8-13(9-11-14)17-15(19)16-12-6-4-3-5-7-12/h3-11H,1-2H3,(H2,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.711 kcal/mol

Physical Properties
Molecular Weight: 271.388 g/mol	logS: -4.3961	SlogP: 3.5615	Reactive groups: 0

Topological Properties
Globularity: 0.0448311	Sterimol/B1: 2.80946	Sterimol/B2: 3.7721	Sterimol/B3: 3.934
Sterimol/B4: 4.2034	Sterimol/L: 16.6206

Surface and Volume Properties
Accessible surface: 516.181	Positive charged surface: 348.106	Negative charged surface: 168.075	Volume: 269.375
Hydrophobic surface: 432.853	Hydrophilic surface: 83.328

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.