MMsINC Database Search


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MMsINC code: MMs03174214

Type: Neutral
Formula: C₁₄H₁₉N₃O₃S

SMILES:

S(=O)(=O)(NCC=C)c1ccc(NC(=O)N2CCCC2)cc1

InChI:

InChI=1/C14H19N3O3S/c1-2-9-15-21(19,20)13-7-5-12(6-8-13)16-14(18)17-10-3-4-11-17/h2,5-8,15H,1,3-4,9-11H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.37474 kcal/mol

Physical Properties
Molecular Weight: 309.39 g/mol	logS: -2.20879	SlogP: 1.7786	Reactive groups: 0

Topological Properties
Globularity: 0.0551429	Sterimol/B1: 2.097	Sterimol/B2: 2.20525	Sterimol/B3: 4.81041
Sterimol/B4: 7.34546	Sterimol/L: 17.0034

Surface and Volume Properties
Accessible surface: 565.779	Positive charged surface: 355.89	Negative charged surface: 209.888	Volume: 285.875
Hydrophobic surface: 383.876	Hydrophilic surface: 181.903

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.