MMsINC Database Search


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MMsINC code: MMs01084740

Type: Tautomer
Formula: C₁₄H₁₅NO₂S₂

SMILES:

S1\C(=C\c2ccccc2O)\C(=O)N(CCCC)C1=S

InChI:

InChI=1/C14H15NO2S2/c1-2-3-8-15-13(17)12(19-14(15)18)9-10-6-4-5-7-11(10)16/h4-7,9,16H,2-3,8H2,1H3/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9579 kcal/mol

Physical Properties
Molecular Weight: 293.411 g/mol	logS: -4.9202	SlogP: 3.3935	Reactive groups: 0

Topological Properties
Globularity: 0.0354913	Sterimol/B1: 2.33036	Sterimol/B2: 3.62004	Sterimol/B3: 4.2958
Sterimol/B4: 6.29969	Sterimol/L: 16.6392

Surface and Volume Properties
Accessible surface: 523.733	Positive charged surface: 282.065	Negative charged surface: 241.669	Volume: 269.25
Hydrophobic surface: 324.642	Hydrophilic surface: 199.091

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

Parent related molecule:

MMs01084739
CHEMSTAR-ZINC03157122