MMsINC Database Search


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MMsINC code: MMs02739833

Type: Neutral
Formula: C₁₃H₁₄N₂O₃S₂

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)NC(=O)C

InChI:

InChI=1/C13H14N2O3S2/c1-3-18-9-4-5-10-11(6-9)20-13(15-10)19-7-12(17)14-8(2)16/h4-6H,3,7H2,1-2H3,(H,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4166 kcal/mol

Physical Properties
Molecular Weight: 310.398 g/mol	logS: -4.63796	SlogP: 2.4498	Reactive groups: 0

Topological Properties
Globularity: 0.00694546	Sterimol/B1: 2.3753	Sterimol/B2: 2.37716	Sterimol/B3: 3.10994
Sterimol/B4: 5.82395	Sterimol/L: 19.1428

Surface and Volume Properties
Accessible surface: 553.544	Positive charged surface: 314.76	Negative charged surface: 238.784	Volume: 273.5
Hydrophobic surface: 375.39	Hydrophilic surface: 178.154

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.