MMsINC Database Search


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MMsINC code: MMs02652035

Type: Neutral
Formula: C₁₆H₁₅N₃S

SMILES:

S\1c2c(N(C)/C/1=N\N=C\c1ccc(cc1)C)cccc2

InChI:

InChI=1/C16H15N3S/c1-12-7-9-13(10-8-12)11-17-18-16-19(2)14-5-3-4-6-15(14)20-16/h3-11H,1-2H3/b17-11+,18-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0635 kcal/mol

Physical Properties
Molecular Weight: 281.383 g/mol	logS: -4.6873	SlogP: 3.92702	Reactive groups: 0

Topological Properties
Globularity: 0.00529164	Sterimol/B1: 2.51817	Sterimol/B2: 2.57805	Sterimol/B3: 2.62672
Sterimol/B4: 6.07983	Sterimol/L: 17.3614

Surface and Volume Properties
Accessible surface: 523.709	Positive charged surface: 297.305	Negative charged surface: 226.404	Volume: 276.875
Hydrophobic surface: 430.455	Hydrophilic surface: 93.254

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.