MMsINC Database Search


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MMsINC code: MMs01279243

Type: Neutral
Formula: C₁₃H₁₈N₂O₃S

SMILES:

S(CC(N)C(O)=O)CC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C13H18N2O3S/c1-2-9-3-5-10(6-4-9)15-12(16)8-19-7-11(14)13(17)18/h3-6,11H,2,7-8,14H2,1H3,(H,15,16)(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7552 kcal/mol

Physical Properties
Molecular Weight: 282.364 g/mol	logS: -3.25519	SlogP: 1.33257	Reactive groups: 0

Topological Properties
Globularity: 0.0204576	Sterimol/B1: 2.17974	Sterimol/B2: 3.3348	Sterimol/B3: 3.70476
Sterimol/B4: 4.89998	Sterimol/L: 18.984

Surface and Volume Properties
Accessible surface: 542.351	Positive charged surface: 348.382	Negative charged surface: 193.969	Volume: 266
Hydrophobic surface: 306.702	Hydrophilic surface: 235.649

Pharmacophoric Properties
Hydrogen bond donors: 4	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.