MMsINC Database Search


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MMsINC code: MMs02005852

Type: Neutral
Formula: C₁₆H₁₅N₃S

SMILES:

S(C(N)=N)c1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C16H15N3S/c17-16(18)20-15-11-19(10-12-6-2-1-3-7-12)14-9-5-4-8-13(14)15/h1-9,11H,10H2,(H3,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6651 kcal/mol

Physical Properties
Molecular Weight: 281.383 g/mol	logS: -4.89337	SlogP: 3.94157	Reactive groups: 0

Topological Properties
Globularity: 0.198836	Sterimol/B1: 2.29747	Sterimol/B2: 3.37716	Sterimol/B3: 5.58003
Sterimol/B4: 7.13637	Sterimol/L: 12.6785

Surface and Volume Properties
Accessible surface: 515.387	Positive charged surface: 295.496	Negative charged surface: 216.569	Volume: 274.25
Hydrophobic surface: 383.306	Hydrophilic surface: 132.081

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.