MMsINC Database Search


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MMsINC code: MMs01883586

Type: Neutral
Formula: C₁₃H₁₈N₂O₂S₂

SMILES:

S=C(NC1(CCS(=O)(=O)C1)C)NCc1ccccc1

InChI:

InChI=1/C13H18N2O2S2/c1-13(7-8-19(16,17)10-13)15-12(18)14-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H2,14,15,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.376 kcal/mol

Physical Properties
Molecular Weight: 298.431 g/mol	logS: -3.37786	SlogP: 1.4943	Reactive groups: 1

Topological Properties
Globularity: 0.0936849	Sterimol/B1: 1.97792	Sterimol/B2: 3.76952	Sterimol/B3: 4.23731
Sterimol/B4: 6.68739	Sterimol/L: 15.3521

Surface and Volume Properties
Accessible surface: 512.951	Positive charged surface: 278.501	Negative charged surface: 234.451	Volume: 269.875
Hydrophobic surface: 351.546	Hydrophilic surface: 161.405

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