MMsINC Database Search


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MMsINC code: MMs00257803

Type: Neutral
Formula: C₁₄H₁₅NO₃S₂

SMILES:

S1\C(=C/c2cc(OC)c(OCCC)cc2)\C(=O)NC1=S

InChI:

InChI=1/C14H15NO3S2/c1-3-6-18-10-5-4-9(7-11(10)17-2)8-12-13(16)15-14(19)20-12/h4-5,7-8H,3,6H2,1-2H3,(H,15,16,19)/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8723 kcal/mol

Physical Properties
Molecular Weight: 309.41 g/mol	logS: -4.97368	SlogP: 2.9728	Reactive groups: 0

Topological Properties
Globularity: 0.0211345	Sterimol/B1: 2.46169	Sterimol/B2: 3.38937	Sterimol/B3: 4.42188
Sterimol/B4: 8.56052	Sterimol/L: 15.814

Surface and Volume Properties
Accessible surface: 545.256	Positive charged surface: 317.863	Negative charged surface: 227.393	Volume: 278.625
Hydrophobic surface: 321.308	Hydrophilic surface: 223.948

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.