MMsINC Database Search


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MMsINC code: MMs01998382

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S

SMILES:

S1C(CC)C(=O)N(CC(=O)Nc2ccccc2)C(=O)C1CC

InChI:

InChI=1/C16H20N2O3S/c1-3-12-15(20)18(16(21)13(4-2)22-12)10-14(19)17-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3,(H,17,19)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6044 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -4.23954	SlogP: 2.2843	Reactive groups: 0

Topological Properties
Globularity: 0.132462	Sterimol/B1: 2.19048	Sterimol/B2: 3.99791	Sterimol/B3: 4.73472
Sterimol/B4: 7.49336	Sterimol/L: 15.5717

Surface and Volume Properties
Accessible surface: 555.225	Positive charged surface: 340.95	Negative charged surface: 214.274	Volume: 300.75
Hydrophobic surface: 399.887	Hydrophilic surface: 155.338

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.