MMsINC Database Search


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MMsINC code: MMs02795466

Type: Neutral
Formula: C₁₆H₁₇N₃S

SMILES:

s1c2ncnc(Nc3ccc(cc3)CC)c2cc1CC

InChI:

InChI=1/C16H17N3S/c1-3-11-5-7-12(8-6-11)19-15-14-9-13(4-2)20-16(14)18-10-17-15/h5-10H,3-4H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5049 kcal/mol

Physical Properties
Molecular Weight: 283.399 g/mol	logS: -5.98855	SlogP: 4.55964	Reactive groups: 0

Topological Properties
Globularity: 0.0330481	Sterimol/B1: 2.38038	Sterimol/B2: 2.81396	Sterimol/B3: 3.77125
Sterimol/B4: 6.34443	Sterimol/L: 17.1173

Surface and Volume Properties
Accessible surface: 537.553	Positive charged surface: 342.851	Negative charged surface: 190.139	Volume: 280.375
Hydrophobic surface: 411.164	Hydrophilic surface: 126.389

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.