MMsINC Database Search


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MMsINC code: MMs01389355

Type: Neutral
Formula: C₁₂H₁₈N₂O₃S₂

SMILES:

S(=O)(=O)(N(C)C)c1ccc(NC(=O)CCSC)cc1

InChI:

InChI=1/C12H18N2O3S2/c1-14(2)19(16,17)11-6-4-10(5-7-11)13-12(15)8-9-18-3/h4-7H,8-9H2,1-3H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3595 kcal/mol

Physical Properties
Molecular Weight: 302.419 g/mol	logS: -2.37433	SlogP: 1.6285	Reactive groups: 0

Topological Properties
Globularity: 0.0363893	Sterimol/B1: 2.72371	Sterimol/B2: 3.7488	Sterimol/B3: 4.42391
Sterimol/B4: 4.51017	Sterimol/L: 17.9786

Surface and Volume Properties
Accessible surface: 539.472	Positive charged surface: 347.919	Negative charged surface: 191.553	Volume: 273.5
Hydrophobic surface: 401.684	Hydrophilic surface: 137.788

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.