MMsINC Database Search


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MMsINC code: MMs01629334

Type: Neutral
Formula: C₁₈H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NNC(=O)c1ccccc1

InChI:

InChI=1/C18H19N3O4S/c22-17(14-7-2-1-3-8-14)19-20-18(23)15-9-6-10-16(13-15)26(24,25)21-11-4-5-12-21/h1-3,6-10,13H,4-5,11-12H2,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5578 kcal/mol

Physical Properties
Molecular Weight: 373.433 g/mol	logS: -4.04934	SlogP: 1.5459	Reactive groups: 0

Topological Properties
Globularity: 0.0430693	Sterimol/B1: 3.11627	Sterimol/B2: 3.72393	Sterimol/B3: 4.58058
Sterimol/B4: 6.73265	Sterimol/L: 18.8795

Surface and Volume Properties
Accessible surface: 623.148	Positive charged surface: 342.359	Negative charged surface: 280.79	Volume: 336.5
Hydrophobic surface: 472.999	Hydrophilic surface: 150.149

Pharmacophoric Properties
Hydrogen bond donors: 2	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.