MMsINC Database Search


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MMsINC code: MMs02127838

Type: Neutral
Formula: C₁₄H₁₃NOS₃

SMILES:

s1cc(cc1)C(SC(=S)N)CC(=O)c1ccccc1

InChI:

InChI=1/C14H13NOS3/c15-14(17)19-13(11-6-7-18-9-11)8-12(16)10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H2,15,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4637 kcal/mol

Physical Properties
Molecular Weight: 307.462 g/mol	logS: -5.37315	SlogP: 4.1345	Reactive groups: 0

Topological Properties
Globularity: 0.0690027	Sterimol/B1: 3.42532	Sterimol/B2: 3.61063	Sterimol/B3: 4.74479
Sterimol/B4: 5.22601	Sterimol/L: 14.0531

Surface and Volume Properties
Accessible surface: 510.721	Positive charged surface: 238.409	Negative charged surface: 272.312	Volume: 273.875
Hydrophobic surface: 351.442	Hydrophilic surface: 159.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.