MMsINC Database Search


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MMsINC code: MMs02947785

Type: Neutral
Formula: C₁₃H₁₉N₃O₃S₂

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(NC(=S)NC(=O)CC)cc1

InChI:

InChI=1/C13H19N3O3S2/c1-4-12(17)15-13(20)14-10-5-7-11(8-6-10)21(18,19)16-9(2)3/h5-9,16H,4H2,1-3H3,(H2,14,15,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1178 kcal/mol

Physical Properties
Molecular Weight: 329.445 g/mol	logS: -3.75199	SlogP: 1.5963	Reactive groups: 0

Topological Properties
Globularity: 0.0438714	Sterimol/B1: 3.5059	Sterimol/B2: 3.98394	Sterimol/B3: 3.99206
Sterimol/B4: 4.43965	Sterimol/L: 18.6109

Surface and Volume Properties
Accessible surface: 566.193	Positive charged surface: 339.674	Negative charged surface: 226.519	Volume: 293.375
Hydrophobic surface: 312.986	Hydrophilic surface: 253.207

Pharmacophoric Properties
Hydrogen bond donors: 3	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.