MMsINC Database Search


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MMsINC code: MMs00115474

Type: Neutral
Formula: C₁₆H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1cc(OC)ccc1)C

InChI:

InChI=1/C16H19N3O4S/c1-23-15-8-5-7-14(10-15)19(24(2,21)22)12-16(20)18-11-13-6-3-4-9-17-13/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)=78.0248 kcal/mol

Physical Properties
Molecular Weight: 349.411 g/mol	logS: -2.18407	SlogP: 1.439	Reactive groups: 0

Topological Properties
Globularity: 0.0904218	Sterimol/B1: 2.22768	Sterimol/B2: 2.38744	Sterimol/B3: 5.51537
Sterimol/B4: 9.20268	Sterimol/L: 16.8585

Surface and Volume Properties
Accessible surface: 603.751	Positive charged surface: 394.635	Negative charged surface: 209.116	Volume: 317.875
Hydrophobic surface: 484.909	Hydrophilic surface: 118.842

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.