MMsINC Database Search


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MMsINC code: MMs00467013

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S

SMILES:

S1CC(N2C1c1c(c(OC)c(OC)cc1)C2=O)C(=O)NCCC

InChI:

InChI=1/C16H20N2O4S/c1-4-7-17-14(19)10-8-23-16-9-5-6-11(21-2)13(22-3)12(9)15(20)18(10)16/h5-6,10,16H,4,7-8H2,1-3H3,(H,17,19)/t10-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4283 kcal/mol

Physical Properties
Molecular Weight: 336.412 g/mol	logS: -3.37118	SlogP: 1.8953	Reactive groups: 0

Topological Properties
Globularity: 0.0483342	Sterimol/B1: 2.4337	Sterimol/B2: 4.8067	Sterimol/B3: 5.00604
Sterimol/B4: 5.42125	Sterimol/L: 18.9628

Surface and Volume Properties
Accessible surface: 583.06	Positive charged surface: 429.183	Negative charged surface: 153.877	Volume: 308
Hydrophobic surface: 437.186	Hydrophilic surface: 145.874

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.