MMsINC Database Search


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MMsINC code: MMs03771321

Type: Neutral
Formula: C₁₃H₁₆N₂O₂S

SMILES:

S1C(Cc2ccc(cc2)C)C(=O)N(CCN)C1=O

InChI:

InChI=1/C13H16N2O2S/c1-9-2-4-10(5-3-9)8-11-12(16)15(7-6-14)13(17)18-11/h2-5,11H,6-8,14H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4446 kcal/mol

Physical Properties
Molecular Weight: 264.349 g/mol	logS: -3.23576	SlogP: 1.56019	Reactive groups: 0

Topological Properties
Globularity: 0.0489892	Sterimol/B1: 3.10333	Sterimol/B2: 3.31603	Sterimol/B3: 3.49345
Sterimol/B4: 4.39465	Sterimol/L: 16.0067

Surface and Volume Properties
Accessible surface: 492.821	Positive charged surface: 297.855	Negative charged surface: 194.966	Volume: 249.875
Hydrophobic surface: 320.983	Hydrophilic surface: 171.838

Pharmacophoric Properties
Hydrogen bond donors: 1	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.