MMsINC Database Search


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MMsINC code: MMs03248981

Type: Neutral
Formula: C₁₆H₁₉N₃S

SMILES:

S(Cc1nc(nc(N2CCCC2)c1)-c1ccccc1)C

InChI:

InChI=1/C16H19N3S/c1-20-12-14-11-15(19-9-5-6-10-19)18-16(17-14)13-7-3-2-4-8-13/h2-4,7-8,11H,5-6,9-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5087 kcal/mol

Physical Properties
Molecular Weight: 285.415 g/mol	logS: -4.88281	SlogP: 3.8732	Reactive groups: 0

Topological Properties
Globularity: 0.0633063	Sterimol/B1: 2.47869	Sterimol/B2: 3.78233	Sterimol/B3: 5.2447
Sterimol/B4: 8.29805	Sterimol/L: 13.5467

Surface and Volume Properties
Accessible surface: 553.117	Positive charged surface: 356.277	Negative charged surface: 190.806	Volume: 288.5
Hydrophobic surface: 469.336	Hydrophilic surface: 83.781

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.