MMsINC Database Search


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MMsINC code: MMs02164781

Type: Neutral
Formula: C₁₅H₁₉N₃O₃S

SMILES:

S(Oc1ccccc1N1CCCCC1)(=O)(=O)c1ncn(c1)C

InChI:

InChI=1/C15H19N3O3S/c1-17-11-15(16-12-17)22(19,20)21-14-8-4-3-7-13(14)18-9-5-2-6-10-18/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.177 kcal/mol

Physical Properties
Molecular Weight: 321.401 g/mol	logS: -2.97326	SlogP: 2.5373	Reactive groups: 0

Topological Properties
Globularity: 0.0768601	Sterimol/B1: 3.00756	Sterimol/B2: 3.18506	Sterimol/B3: 3.86173
Sterimol/B4: 6.83368	Sterimol/L: 15.0349

Surface and Volume Properties
Accessible surface: 528.615	Positive charged surface: 376.773	Negative charged surface: 151.841	Volume: 290.25
Hydrophobic surface: 444.2	Hydrophilic surface: 84.415

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.