MMsINC Database Search


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MMsINC code: MMs01000365

Type: Neutral
Formula: C₁₆H₁₅N₃S

SMILES:

s1cc(nc1Nc1ccc(cc1C)C)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6387 kcal/mol

Physical Properties
Molecular Weight: 281.383 g/mol	logS: -4.2168	SlogP: 4.56554	Reactive groups: 0

Topological Properties
Globularity: 0.0220692	Sterimol/B1: 2.76905	Sterimol/B2: 2.83967	Sterimol/B3: 2.90707
Sterimol/B4: 5.88745	Sterimol/L: 17.4082

Surface and Volume Properties
Accessible surface: 533.408	Positive charged surface: 320.509	Negative charged surface: 212.899	Volume: 274.5
Hydrophobic surface: 486.987	Hydrophilic surface: 46.421

Pharmacophoric Properties
Hydrogen bond donors: 1	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.