MMsINC Database Search


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MMsINC code: MMs02689076

Type: Neutral
Formula: C₁₃H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1cccnc1)C

InChI:

InChI=1/C13H19N3O3S/c1-20(18,19)16-7-4-12(5-8-16)13(17)15-10-11-3-2-6-14-9-11/h2-3,6,9,12H,4-5,7-8,10H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0903 kcal/mol

Physical Properties
Molecular Weight: 297.379 g/mol	logS: -0.46577	SlogP: 0.6358	Reactive groups: 0

Topological Properties
Globularity: 0.0819716	Sterimol/B1: 2.18718	Sterimol/B2: 2.77417	Sterimol/B3: 5.1051
Sterimol/B4: 5.4808	Sterimol/L: 16.1546

Surface and Volume Properties
Accessible surface: 520.576	Positive charged surface: 352.953	Negative charged surface: 167.623	Volume: 271.625
Hydrophobic surface: 395.989	Hydrophilic surface: 124.587

Pharmacophoric Properties
Hydrogen bond donors: 1	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.