MMsINC Database Search


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MMsINC code: MMs01358503

Type: Neutral
Formula: C₁₆H₁₇N₃S

SMILES:

s1cc(nc1N)-c1cc(n(Cc2ccccc2)c1C)C

InChI:

InChI=1/C16H17N3S/c1-11-8-14(15-10-20-16(17)18-15)12(2)19(11)9-13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2781 kcal/mol

Physical Properties
Molecular Weight: 283.399 g/mol	logS: -3.70422	SlogP: 4.12534	Reactive groups: 0

Topological Properties
Globularity: 0.107169	Sterimol/B1: 2.48192	Sterimol/B2: 3.56016	Sterimol/B3: 3.75691
Sterimol/B4: 8.08206	Sterimol/L: 14.3331

Surface and Volume Properties
Accessible surface: 511.375	Positive charged surface: 287.066	Negative charged surface: 218.745	Volume: 279.5
Hydrophobic surface: 402.697	Hydrophilic surface: 108.678

Pharmacophoric Properties
Hydrogen bond donors: 1	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.