MMsINC Database Search


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MMsINC code: MMs02173560

Type: Neutral
Formula: C₁₄H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NC1CCCCNC1=O)c1cc(OC)ccc1OC

InChI:

InChI=1/C14H20N2O5S/c1-20-10-6-7-12(21-2)13(9-10)22(18,19)16-11-5-3-4-8-15-14(11)17/h6-7,9,11,16H,3-5,8H2,1-2H3,(H,15,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.769 kcal/mol

Physical Properties
Molecular Weight: 328.389 g/mol	logS: -2.25034	SlogP: 0.6508	Reactive groups: 0

Topological Properties
Globularity: 0.16485	Sterimol/B1: 2.5883	Sterimol/B2: 3.38803	Sterimol/B3: 5.28823
Sterimol/B4: 6.8363	Sterimol/L: 14.2223

Surface and Volume Properties
Accessible surface: 499.572	Positive charged surface: 357.686	Negative charged surface: 141.886	Volume: 284.125
Hydrophobic surface: 385.357	Hydrophilic surface: 114.215

Pharmacophoric Properties
Hydrogen bond donors: 2	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.