MMsINC Database Search


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MMsINC code: MMs01941833

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S

SMILES:

S1(=O)(=O)CC(N(C(=O)c2[nH]c3c(cc(OC)cc3)c2C)C)CC1

InChI:

InChI=1/C16H20N2O4S/c1-10-13-8-12(22-3)4-5-14(13)17-15(10)16(19)18(2)11-6-7-23(20,21)9-11/h4-5,8,11,17H,6-7,9H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9721 kcal/mol

Physical Properties
Molecular Weight: 336.412 g/mol	logS: -2.54047	SlogP: 1.74402	Reactive groups: 0

Topological Properties
Globularity: 0.0502345	Sterimol/B1: 2.0358	Sterimol/B2: 3.58247	Sterimol/B3: 4.42536
Sterimol/B4: 6.50432	Sterimol/L: 17.8897

Surface and Volume Properties
Accessible surface: 558.169	Positive charged surface: 343.039	Negative charged surface: 210.579	Volume: 304.125
Hydrophobic surface: 414.801	Hydrophilic surface: 143.368

Pharmacophoric Properties
Hydrogen bond donors: 1	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.