MMsINC Database Search


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

MMsINC code: MMs02912623

Type: Ionized
Formula: C₁₄H₁₄N₃O₂S₂-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=S)Nc1ccccc1

InChI:

InChI=1/C14H15N3O2S2/c15-21(18,19)13-8-6-11(7-9-13)10-16-14(20)17-12-4-2-1-3-5-12/h1-9H,10H2,(H4,15,16,17,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2944 kcal/mol

Physical Properties
Molecular Weight: 320.417 g/mol	logS: -4.66373	SlogP: 2.4112	Reactive groups: 0

Topological Properties
Globularity: 0.0456682	Sterimol/B1: 3.51602	Sterimol/B2: 3.58467	Sterimol/B3: 3.91444
Sterimol/B4: 5.77127	Sterimol/L: 18.2476

Surface and Volume Properties
Accessible surface: 558.741	Positive charged surface: 253.75	Negative charged surface: 304.991	Volume: 283.375
Hydrophobic surface: 360.391	Hydrophilic surface: 198.35

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	Acid groups: 3	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:

Parent related molecule:

MMs02912622
PUBCHEM-ZINC02727964