MMsINC Database Search


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MMsINC code: MMs00065480

Type: Neutral
Formula: C₁₄H₁₈N₂O₃S

SMILES:

S1CCNC(=O)C1CC(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C14H18N2O3S/c1-2-19-11-5-3-10(4-6-11)16-13(17)9-12-14(18)15-7-8-20-12/h3-6,12H,2,7-9H2,1H3,(H,15,18)(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.013 kcal/mol

Physical Properties
Molecular Weight: 294.375 g/mol	logS: -3.15977	SlogP: 1.6455	Reactive groups: 0

Topological Properties
Globularity: 0.0167882	Sterimol/B1: 2.8014	Sterimol/B2: 3.07568	Sterimol/B3: 3.46204
Sterimol/B4: 5.04358	Sterimol/L: 18.3809

Surface and Volume Properties
Accessible surface: 541.207	Positive charged surface: 374.649	Negative charged surface: 166.558	Volume: 273.125
Hydrophobic surface: 380.01	Hydrophilic surface: 161.197

Pharmacophoric Properties
Hydrogen bond donors: 2	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.