MMsINC Database Search


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MMsINC code: MMs02706390

Type: Neutral
Formula: C₁₄H₁₈N₄O₂S₂

SMILES:

S=C(Nc1ccc(NC(=S)NC(=O)C)cc1)NC(=O)CCC

InChI:

InChI=1/C14H18N4O2S2/c1-3-4-12(20)18-14(22)17-11-7-5-10(6-8-11)16-13(21)15-9(2)19/h5-8H,3-4H2,1-2H3,(H2,15,16,19,21)(H2,17,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.542 kcal/mol

Physical Properties
Molecular Weight: 338.456 g/mol	logS: -5.44775	SlogP: 2.1326	Reactive groups: 0

Topological Properties
Globularity: 0.0177483	Sterimol/B1: 2.69998	Sterimol/B2: 3.03509	Sterimol/B3: 3.75076
Sterimol/B4: 5.49275	Sterimol/L: 20.828

Surface and Volume Properties
Accessible surface: 597.849	Positive charged surface: 366.459	Negative charged surface: 231.39	Volume: 306
Hydrophobic surface: 334.306	Hydrophilic surface: 263.543

Pharmacophoric Properties
Hydrogen bond donors: 4	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.