MMsINC Database Search


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

MMsINC code: MMs02374120

Type: Ionized
Formula: C₁₁H₁₆N₃O₂S₃-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NSC(=S)N(CC)CC)cc1

InChI:

InChI=1/C11H16N3O2S3/c1-3-14(4-2)11(17)18-13-9-5-7-10(8-6-9)19(12,15)16/h5-8,13H,3-4H2,1-2H3,(H-,12,15,16)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5837 kcal/mol

Physical Properties
Molecular Weight: 318.466 g/mol	logS: -4.60343	SlogP: 2.345	Reactive groups: 0

Topological Properties
Globularity: 0.132987	Sterimol/B1: 2.3677	Sterimol/B2: 4.00093	Sterimol/B3: 4.44884
Sterimol/B4: 6.54836	Sterimol/L: 15.0504

Surface and Volume Properties
Accessible surface: 545.458	Positive charged surface: 262.028	Negative charged surface: 283.43	Volume: 278
Hydrophobic surface: 318.178	Hydrophilic surface: 227.28

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02374119
NCID-ZINC01862260