MMsINC Database Search


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MMsINC code: MMs00115215

Type: Neutral
Formula: C₁₆H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccncc1)c1ccc(OC)cc1)C

InChI:

InChI=1/C16H19N3O4S/c1-23-15-5-3-14(4-6-15)19(24(2,21)22)12-16(20)18-11-13-7-9-17-10-8-13/h3-10H,11-12H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1213 kcal/mol

Physical Properties
Molecular Weight: 349.411 g/mol	logS: -2.03115	SlogP: 1.439	Reactive groups: 0

Topological Properties
Globularity: 0.0432719	Sterimol/B1: 2.16431	Sterimol/B2: 3.02469	Sterimol/B3: 3.39459
Sterimol/B4: 10.3379	Sterimol/L: 16.014

Surface and Volume Properties
Accessible surface: 594.082	Positive charged surface: 394.511	Negative charged surface: 199.571	Volume: 315.75
Hydrophobic surface: 471.555	Hydrophilic surface: 122.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.