MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01623371

Type: Neutral
Formula: C₁₄H₁₉N₃O₃S₂

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(NC(=S)NC(=O)C)ccc1

InChI:

InChI=1/C14H19N3O3S2/c1-11(18)15-14(21)16-12-6-5-7-13(10-12)22(19,20)17-8-3-2-4-9-17/h5-7,10H,2-4,8-9H2,1H3,(H2,15,16,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1963 kcal/mol

Physical Properties
Molecular Weight: 341.456 g/mol	logS: -3.72553	SlogP: 1.6941	Reactive groups: 0

Topological Properties
Globularity: 0.0375214	Sterimol/B1: 3.19106	Sterimol/B2: 3.23977	Sterimol/B3: 4.1342
Sterimol/B4: 6.65659	Sterimol/L: 17.6841

Surface and Volume Properties
Accessible surface: 557.721	Positive charged surface: 345.335	Negative charged surface: 212.385	Volume: 300.5
Hydrophobic surface: 383.345	Hydrophilic surface: 174.376

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.