MMsINC Database Search


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MMsINC code: MMs02374122

Type: Ionized
Formula: C₁₂H₁₈N₃O₂S₃-

SMILES:

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

InChI:

InChI=1/C12H18N3O2S3/c1-3-15(4-2)12(18)19-14-9-10-5-7-11(8-6-10)20(13,16)17/h5-8,14H,3-4,9H2,1-2H3,(H-,13,16,17)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7153 kcal/mol

Physical Properties
Molecular Weight: 332.493 g/mol	logS: -4.54747	SlogP: 2.2891	Reactive groups: 0

Topological Properties
Globularity: 0.0425975	Sterimol/B1: 2.20463	Sterimol/B2: 2.95991	Sterimol/B3: 4.32907
Sterimol/B4: 6.51284	Sterimol/L: 17.6421

Surface and Volume Properties
Accessible surface: 580.919	Positive charged surface: 300.952	Negative charged surface: 279.968	Volume: 297.375
Hydrophobic surface: 357.395	Hydrophilic surface: 223.524

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02374121
NCID-ZINC01862262