MMsINC Database Search


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MMsINC code: MMs02990873

Type: Neutral
Formula: C₁₃H₁₅NO₃S₂

SMILES:

S(C(C(=O)C)C(=O)Nc1ccccc1)C(=S)OCC

InChI:

InChI=1/C13H15NO3S2/c1-3-17-13(18)19-11(9(2)15)12(16)14-10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3,(H,14,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.026 kcal/mol

Physical Properties
Molecular Weight: 297.399 g/mol	logS: -4.96218	SlogP: 2.6373	Reactive groups: 0

Topological Properties
Globularity: 0.0497926	Sterimol/B1: 3.04679	Sterimol/B2: 3.64779	Sterimol/B3: 3.66856
Sterimol/B4: 5.36215	Sterimol/L: 17.5216

Surface and Volume Properties
Accessible surface: 529.046	Positive charged surface: 284.745	Negative charged surface: 244.301	Volume: 267.5
Hydrophobic surface: 362.664	Hydrophilic surface: 166.382

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02990876 PUBCHEM-ZINC03080239	MMs02990874 PUBCHEM-ZINC03080239	MMs02990875 PUBCHEM-ZINC03080239
MMs02990877 PUBCHEM-ZINC03080239