MMsINC Database Search


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MMsINC code: MMs01899539

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

S=C1N2C(CC(O)C2)C(=O)N1Cc1ccccc1

InChI:

InChI=1/C13H14N2O2S/c16-10-6-11-12(17)15(13(18)14(11)8-10)7-9-4-2-1-3-5-9/h1-5,10-11,16H,6-8H2/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5945 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -3.31637	SlogP: 1.0153	Reactive groups: 0

Topological Properties
Globularity: 0.105859	Sterimol/B1: 2.18136	Sterimol/B2: 4.21972	Sterimol/B3: 4.80737
Sterimol/B4: 4.93552	Sterimol/L: 13.5737

Surface and Volume Properties
Accessible surface: 462.743	Positive charged surface: 277.554	Negative charged surface: 185.189	Volume: 241.75
Hydrophobic surface: 313.283	Hydrophilic surface: 149.46

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.