MMsINC Database Search


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MMsINC code: MMs02776476

Type: Neutral
Formula: C₁₄H₁₃NO₄S₂

SMILES:

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

InChI:

InChI=1/C14H13NO4S2/c1-3-12(16)19-9-5-4-8(6-10(9)18-2)7-11-13(17)15-14(20)21-11/h4-7H,3H2,1-2H3,(H,15,17,20)/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3831 kcal/mol

Physical Properties
Molecular Weight: 323.393 g/mol	logS: -4.94961	SlogP: 2.4994	Reactive groups: 0

Topological Properties
Globularity: 0.038751	Sterimol/B1: 2.20637	Sterimol/B2: 4.1361	Sterimol/B3: 4.31467
Sterimol/B4: 6.89505	Sterimol/L: 16.7485

Surface and Volume Properties
Accessible surface: 553.139	Positive charged surface: 303.191	Negative charged surface: 249.948	Volume: 275.875
Hydrophobic surface: 306.626	Hydrophilic surface: 246.513

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.