MMsINC Database Search


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MMsINC code: MMs00419034

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N(CCCC(=O)Nc1cccnc1)c1ccccc1)C

InChI:

InChI=1/C16H19N3O3S/c1-23(21,22)19(15-8-3-2-4-9-15)12-6-10-16(20)18-14-7-5-11-17-13-14/h2-5,7-9,11,13H,6,10,12H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1146 kcal/mol

Physical Properties
Molecular Weight: 333.412 g/mol	logS: -2.12042	SlogP: 2.2665	Reactive groups: 0

Topological Properties
Globularity: 0.0536483	Sterimol/B1: 2.1254	Sterimol/B2: 3.70424	Sterimol/B3: 3.77908
Sterimol/B4: 8.22077	Sterimol/L: 17.0749

Surface and Volume Properties
Accessible surface: 574.605	Positive charged surface: 358.13	Negative charged surface: 216.475	Volume: 304.625
Hydrophobic surface: 461.311	Hydrophilic surface: 113.294

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.