MMsINC Database Search


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MMsINC code: MMs01899540

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6945 kcal/mol

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

Topological Properties
Globularity: 0.185479	Sterimol/B1: 2.31717	Sterimol/B2: 3.56924	Sterimol/B3: 5.44963
Sterimol/B4: 5.52201	Sterimol/L: 12.9959

Surface and Volume Properties
Accessible surface: 460.472	Positive charged surface: 273.719	Negative charged surface: 186.752	Volume: 241.875
Hydrophobic surface: 310.753	Hydrophilic surface: 149.719

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.