MMsINC Database Search


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MMsINC code: MMs00256777

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

s1ccnc1NC(=O)CCCOc1ccc(cc1)C

InChI:

InChI=1/C14H16N2O2S/c1-11-4-6-12(7-5-11)18-9-2-3-13(17)16-14-15-8-10-19-14/h4-8,10H,2-3,9H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8153 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -3.46067	SlogP: 3.24922	Reactive groups: 0

Topological Properties
Globularity: 0.00742194	Sterimol/B1: 2.37842	Sterimol/B2: 2.51228	Sterimol/B3: 3.11676
Sterimol/B4: 4.61317	Sterimol/L: 19.3239

Surface and Volume Properties
Accessible surface: 540.517	Positive charged surface: 340.674	Negative charged surface: 199.842	Volume: 263.375
Hydrophobic surface: 456.698	Hydrophilic surface: 83.819

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

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.