MMsINC Database Search


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MMsINC code: MMs02875735

Type: Neutral
Formula: C₁₃H₁₇N₃O₄S₂

SMILES:

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

InChI:

InChI=1/C13H17N3O4S2/c1-8(2)12(18)15-13(21)14-10-4-6-11(7-5-10)22(19,20)16-9(3)17/h4-8H,1-3H3,(H,16,17)(H2,14,15,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0711 kcal/mol

Physical Properties
Molecular Weight: 343.428 g/mol	logS: -3.8939	SlogP: 0.9804	Reactive groups: 0

Topological Properties
Globularity: 0.0440517	Sterimol/B1: 2.48041	Sterimol/B2: 2.55722	Sterimol/B3: 4.47343
Sterimol/B4: 6.00369	Sterimol/L: 18.1759

Surface and Volume Properties
Accessible surface: 568.433	Positive charged surface: 317.774	Negative charged surface: 250.659	Volume: 292.25
Hydrophobic surface: 314.688	Hydrophilic surface: 253.745

Pharmacophoric Properties
Hydrogen bond donors: 3	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.