MMsINC Database Search


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MMsINC code: MMs00831127

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N(C(C(=O)NCc1ncccc1)C)c1ccccc1)C

InChI:

InChI=1/C16H19N3O3S/c1-13(16(20)18-12-14-8-6-7-11-17-14)19(23(2,21)22)15-9-4-3-5-10-15/h3-11,13H,12H2,1-2H3,(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9161 kcal/mol

Physical Properties
Molecular Weight: 333.412 g/mol	logS: -2.4609	SlogP: 1.8189	Reactive groups: 0

Topological Properties
Globularity: 0.124075	Sterimol/B1: 2.03488	Sterimol/B2: 4.6877	Sterimol/B3: 5.50322
Sterimol/B4: 5.90564	Sterimol/L: 14.9091

Surface and Volume Properties
Accessible surface: 574.328	Positive charged surface: 340.498	Negative charged surface: 233.83	Volume: 307.625
Hydrophobic surface: 456.904	Hydrophilic surface: 117.424

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.