MMsINC Database Search


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MMsINC code: MMs03674777

Type: Neutral
Formula: C₁₃H₁₄N₂O₄S

SMILES:

S1(=O)(=O)CC(NC(=O)COc2ccccc2C#N)CC1

InChI:

InChI=1/C13H14N2O4S/c14-7-10-3-1-2-4-12(10)19-8-13(16)15-11-5-6-20(17,18)9-11/h1-4,11H,5-6,8-9H2,(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9269 kcal/mol

Physical Properties
Molecular Weight: 294.331 g/mol	logS: -2.42054	SlogP: 0.240384	Reactive groups: 0

Topological Properties
Globularity: 0.0376611	Sterimol/B1: 3.44023	Sterimol/B2: 3.48666	Sterimol/B3: 3.52711
Sterimol/B4: 6.18045	Sterimol/L: 16.0643

Surface and Volume Properties
Accessible surface: 525.181	Positive charged surface: 285.798	Negative charged surface: 239.383	Volume: 256.375
Hydrophobic surface: 325.448	Hydrophilic surface: 199.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.